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MOLPORT-016-335-304 structure
MOLPORT-016-335-304 structure

MOLPORT-016-335-304

Iupac Name:(4-ethylnaphthalen-1-yl)-[1-(4-hydroxypentyl)indol-3-yl]methanone
CAS No.: 1427521-37-6
Molecular Weight:385.5
Modify Date.: 2022-05-12 03:26
1. Names and Identifiers
1.1 Name
MOLPORT-016-335-304
1.2 Synonyms

AKOS027248700 MCULE-5417877667 n-{[6-(pyrrolidin-1-yl)pyridin-3-yl]methyl}-4-[(thiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide Z507860602 ZINC45844736

1.3 CAS No.
1427521-37-6
1.4 CID
91741525
1.5 Molecular Formula
C16H16Cl2N4O2 (isomer)
1.6 Inchi
InChI=1S/C26H27NO2/c1-3-19-14-15-23(21-11-5-4-10-20(19)21)26(29)24-17-27(16-8-9-18(2)28)25-13-7-6-12-22(24)25/h4-7,10-15,17-18,28H,3,8-9,16H2,1-2H3
1.7 InChkey
QRNSSTWZDKYLOO-UHFFFAOYSA-N
1.8 Canonical Smiles
CCC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCCC(C)O
1.9 Isomers Smiles
CCC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCCC(C)O
2. Properties
3.1 Refractive index
1.606
3.1 Precise Quality
385.204193
3.1 PSA
42.23000
3.1 logP
5.91
3. Computational chemical data
  • Molecular Weight: 385.5g/mol
  • Molecular Formula: C16H16Cl2N4O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 5.8
  • Exact Mass: 385.204179104
  • Monoisotopic Mass: 385.204179104
  • Complexity: 549
  • Rotatable Bond Count: 7
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 42.2
  • Heavy Atom Count: 29
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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JWH 210 N-(4-hydroxypentyl) metabolite
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