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

C22H21ClNO3- — CID 7062119

IUPAC(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
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)/p-1/t19-,20+/m0/s1
InChIKeyAPWDGIQCCPTEDA-VQTJNVASSA-M
MW382.87 g/mol
LogP3.70
Rot. Bonds3

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

(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 7062119) has the molecular formula C22H21ClNO3- and a molecular weight of 382.87 g/mol. Its IUPAC name is (3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Name(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID7062119
Molecular FormulaC22H21ClNO3-
Molecular Weight382.87 g/mol
Exact Mass382.12
IUPAC Name(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
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)/p-1/t19-,20+/m0/s1
InChIKeyAPWDGIQCCPTEDA-VQTJNVASSA-M
XLogP3.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-carboxylate?
The IUPAC name of (3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 7062119) is (3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for (3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for (3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate 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-carboxylate?
The InChIKey is APWDGIQCCPTEDA-VQTJNVASSA-M. 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)/p-1/t19-,20+/m0/s1.
What are the key properties of (3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 382.87 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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-carboxylate is sourced from PubChem (CID 7062119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).