(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C22H22ClNO3 — CID 7062120

IUPAC(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClNO3/c23-15-12-10-14(11-13-15)20-19(22(26)27)17-8-4-5-9-18(17)21(25)24(20)16-6-2-1-3-7-16/h4-5,8-13,16,19-20H,1-3,6-7H2,(H,26,27)/t19-,20+/m0/s1
InChIKeyAPWDGIQCCPTEDA-VQTJNVASSA-N
MW383.88 g/mol
LogP5.04
Rot. Bonds3

About (3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 7062120) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is (3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID7062120
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClNO3/c23-15-12-10-14(11-13-15)20-19(22(26)27)17-8-4-5-9-18(17)21(25)24(20)16-6-2-1-3-7-16/h4-5,8-13,16,19-20H,1-3,6-7H2,(H,26,27)/t19-,20+/m0/s1
InChIKeyAPWDGIQCCPTEDA-VQTJNVASSA-N
XLogP5.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 7062120) is (3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)[C@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is APWDGIQCCPTEDA-VQTJNVASSA-N. The full InChI is InChI=1S/C22H22ClNO3/c23-15-12-10-14(11-13-15)20-19(22(26)27)17-8-4-5-9-18(17)21(25)24(20)16-6-2-1-3-7-16/h4-5,8-13,16,19-20H,1-3,6-7H2,(H,26,27)/t19-,20+/m0/s1.
What are the key properties of (3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 383.88 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 7062120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).