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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
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: C24H40BNO5
  • 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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