[1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C31H34ClNO5 — CID 98400256

IUPAC[1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1OC
InChIInChI=1S/C31H34ClNO5/c1-35-25-12-7-21(18-26(25)36-2)29-24-19-28(38-4)27(37-3)17-20(24)13-16-33(29)30(34)31(14-5-6-15-31)22-8-10-23(32)11-9-22/h7-12,17-19,29H,5-6,13-16H2,1-4H3/t29-/m0/s1
InChIKeyYNUHWRUCNFYNJG-LJAQVGFWSA-N
MW536.07 g/mol
LogP6.36
Rot. Bonds7

About [1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 98400256) has the molecular formula C31H34ClNO5 and a molecular weight of 536.07 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID98400256
Molecular FormulaC31H34ClNO5
Molecular Weight536.07 g/mol
Exact Mass535.21
IUPAC Name[1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1OC
InChIInChI=1S/C31H34ClNO5/c1-35-25-12-7-21(18-26(25)36-2)29-24-19-28(38-4)27(37-3)17-20(24)13-16-33(29)30(34)31(14-5-6-15-31)22-8-10-23(32)11-9-22/h7-12,17-19,29H,5-6,13-16H2,1-4H3/t29-/m0/s1
InChIKeyYNUHWRUCNFYNJG-LJAQVGFWSA-N
XLogP6.36
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.07
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 21486964
1-[(1R)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 40514092
methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11847566
methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7450865
1-(4-chlorophenyl)-6,7-dimethoxy-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599977
[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone
CID 4750194
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698
[1-(4-chlorophenyl)cyclopentyl]-[1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095569
(2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
CID 92773151
[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 2223283
[1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone
CID 175945042
1-[(1R)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 95240393

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 98400256) is [1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1OC.
What is the InChIKey of [1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is YNUHWRUCNFYNJG-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34ClNO5/c1-35-25-12-7-21(18-26(25)36-2)29-24-19-28(38-4)27(37-3)17-20(24)13-16-33(29)30(34)31(14-5-6-15-31)22-8-10-23(32)11-9-22/h7-12,17-19,29H,5-6,13-16H2,1-4H3/t29-/m0/s1.
What are the key properties of [1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 536.07 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 98400256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).