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Benzenepropanenitrile, β-hydroxy-3,4-dimethoxy- structure

Benzenepropanenitrile, β-hydroxy-3,4-dimethoxy- structure

Benzenepropanenitrile, β-hydroxy-3,4-dimethoxy-

Iupac Name：4-N-[2-benzyl-7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine

CAS No.: 1448724-09-1

Molecular Weight：453.554

Modify Date.: 2022-02-13 02:57

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1. Names and Identifiers

1.1 Name: Benzenepropanenitrile, β-hydroxy-3,4-dimethoxy-
1.2 Synonyms: 3-(3,4-dimethoxyphenyl)-3-hydroxypropiononitrile

1.3 CAS No.: 1448724-09-1

1.4 CID: 71714981

1.5 Molecular Formula: C₂₄H₄₀BNO₅ (isomer)

1.6 Inchi: InChI=1S/C25H27N9/c1-34-32-23(31-33-34)16-7-12-19-20(14-16)28-25-22(19)24(27-18-10-8-17(26)9-11-18)29-21(30-25)13-15-5-3-2-4-6-15/h2-7,12,14,17-18H,8-11,13,26H2,1H3,(H2,27,28,29,30)

1.7 InChkey: AZXXGVPWWKWGAE-UHFFFAOYSA-N

1.8 Canonical Smiles: CN1N=C(N=N1)C2=CC3=C(C=C2)C4=C(N3)N=C(N=C4NC5CCC(CC5)N)CC6=CC=CC=C6

1.9 Isomers Smiles: CN1N=C(N=N1)C2=CC3=C(C=C2)C4=C(N3)N=C(N=C4NC5CCC(CC5)N)CC6=CC=CC=C6

2. Computational chemical data

Molecular Weight: 453.554g/mol
Molecular Formula: C_₂₄H_₄₀BNO_₅
Compound Is Canonicalized: True
XLogP3-AA: 4.5
Exact Mass: 453.23894190
Monoisotopic Mass: 453.23894190
Complexity: 665
Rotatable Bond Count: 5
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 7
Topological Polar Surface Area: 123
Heavy Atom Count: 34
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1

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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2.Computational chemical data

3.Recommended Suppliers