2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide

C32H36N2O3 — CID 22334143

IUPAC2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccc(C(C)C)cc3)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C32H36N2O3/c1-21(2)22-13-17-24(18-14-22)33-31(35)29-27-11-7-8-12-28(27)32(36)34(25-9-5-4-6-10-25)30(29)23-15-19-26(37-3)20-16-23/h7-8,11-21,25,29-30H,4-6,9-10H2,1-3H3,(H,33,35)
InChIKeyXTXOWSJVQRRUSE-UHFFFAOYSA-N
MW496.65 g/mol
LogP7.07
Rot. Bonds6

About 2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide

2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22334143) has the molecular formula C32H36N2O3 and a molecular weight of 496.65 g/mol. Its IUPAC name is 2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22334143
Molecular FormulaC32H36N2O3
Molecular Weight496.65 g/mol
Exact Mass496.27
IUPAC Name2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccc(C(C)C)cc3)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C32H36N2O3/c1-21(2)22-13-17-24(18-14-22)33-31(35)29-27-11-7-8-12-28(27)32(36)34(25-9-5-4-6-10-25)30(29)23-15-19-26(37-3)20-16-23/h7-8,11-21,25,29-30H,4-6,9-10H2,1-3H3,(H,33,35)
InChIKeyXTXOWSJVQRRUSE-UHFFFAOYSA-N
XLogP7.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15997544
2-cyclohexyl-3-(4-methoxyphenyl)-N-methyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 22334063
methyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
CID 15994108
(3S,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 92652957
2-cyclopentyl-1-oxo-N-(4-propan-2-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549441
(3S,4S)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019803
(3S,4R)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019801
N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 45491079
(3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51717182
N-(4-methoxyphenyl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 56727777
(3R,4R)-2-cyclohexyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92652962
(3R,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 94850139

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 22334143) is 2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(C2C(C(=O)Nc3ccc(C(C)C)cc3)c3ccccc3C(=O)N2C2CCCCC2)cc1.
What is the InChIKey of 2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is XTXOWSJVQRRUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O3/c1-21(2)22-13-17-24(18-14-22)33-31(35)29-27-11-7-8-12-28(27)32(36)34(25-9-5-4-6-10-25)30(29)23-15-19-26(37-3)20-16-23/h7-8,11-21,25,29-30H,4-6,9-10H2,1-3H3,(H,33,35).
What are the key properties of 2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 496.65 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22334143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).