2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-quinolin-3-yl-3,4-dihydroisoquinoline-4-carboxamide

C32H31N3O3 — CID 22334144

IUPAC2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-quinolin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3cnc4ccccc4c3)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C32H31N3O3/c1-38-25-17-15-21(16-18-25)30-29(31(36)34-23-19-22-9-5-8-14-28(22)33-20-23)26-12-6-7-13-27(26)32(37)35(30)24-10-3-2-4-11-24/h5-9,12-20,24,29-30H,2-4,10-11H2,1H3,(H,34,36)
InChIKeyJWWSZSPLQYSSDR-UHFFFAOYSA-N
MW505.62 g/mol
LogP6.50
Rot. Bonds5

About 2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-quinolin-3-yl-3,4-dihydroisoquinoline-4-carboxamide

2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-quinolin-3-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22334144) has the molecular formula C32H31N3O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-quinolin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-quinolin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22334144
Molecular FormulaC32H31N3O3
Molecular Weight505.62 g/mol
Exact Mass505.24
IUPAC Name2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-quinolin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3cnc4ccccc4c3)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C32H31N3O3/c1-38-25-17-15-21(16-18-25)30-29(31(36)34-23-19-22-9-5-8-14-28(22)33-20-23)26-12-6-7-13-27(26)32(37)35(30)24-10-3-2-4-11-24/h5-9,12-20,24,29-30H,2-4,10-11H2,1H3,(H,34,36)
InChIKeyJWWSZSPLQYSSDR-UHFFFAOYSA-N
XLogP6.50
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
CID 15511440
Nte-1
CID 91801116
N-[2-[(2S)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164614014
2-(4-Ethoxyphenyl)-4-[(4-methylpiperazin-1-yl)carbonyl]quinoline
CID 1540951
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CID 89554768
N-[2-[(2S)-2-[2-[(4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164624962
N-(2-methoxybenzyl)-2-pyridin-3-ylquinoline-4-carboxamide
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CID 5299704

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-quinolin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-quinolin-3-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22334144) is 2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-quinolin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-quinolin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-quinolin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(C2C(C(=O)Nc3cnc4ccccc4c3)c3ccccc3C(=O)N2C2CCCCC2)cc1.
What is the InChIKey of 2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-quinolin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is JWWSZSPLQYSSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O3/c1-38-25-17-15-21(16-18-25)30-29(31(36)34-23-19-22-9-5-8-14-28(22)33-20-23)26-12-6-7-13-27(26)32(37)35(30)24-10-3-2-4-11-24/h5-9,12-20,24,29-30H,2-4,10-11H2,1H3,(H,34,36).
What are the key properties of 2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-quinolin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-quinolin-3-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-quinolin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22334144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).