methyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate

C31H32N2O5 — CID 15994108

IUPACmethyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1c2ccccc2C(=O)N(C2CCCCC2)C1c1ccc(OC)cc1
InChIInChI=1S/C31H32N2O5/c1-37-22-18-16-20(17-19-22)28-27(29(34)32-26-15-9-8-14-25(26)31(36)38-2)23-12-6-7-13-24(23)30(35)33(28)21-10-4-3-5-11-21/h6-9,12-19,21,27-28H,3-5,10-11H2,1-2H3,(H,32,34)
InChIKeyAXPYBVGXMSPZDS-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.73
Rot. Bonds6

About methyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate

methyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate (PubChem CID 15994108) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is methyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
PubChem CID15994108
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Namemethyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1c2ccccc2C(=O)N(C2CCCCC2)C1c1ccc(OC)cc1
InChIInChI=1S/C31H32N2O5/c1-37-22-18-16-20(17-19-22)28-27(29(34)32-26-15-9-8-14-25(26)31(36)38-2)23-12-6-7-13-24(23)30(35)33(28)21-10-4-3-5-11-21/h6-9,12-19,21,27-28H,3-5,10-11H2,1-2H3,(H,32,34)
InChIKeyAXPYBVGXMSPZDS-UHFFFAOYSA-N
XLogP5.73
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15997544
2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 22334143
(3S,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 92652957
ethyl 2-[[(3R,4R)-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
CID 98177826
(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
(3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 94850141
(3S,4R)-2-cyclohexyl-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93155356
(3S,4R)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019801
(3S,4S)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019803
(3S,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 92652964
4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 46503287

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate (CID 15994108) is methyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C1c2ccccc2C(=O)N(C2CCCCC2)C1c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate?
The InChIKey is AXPYBVGXMSPZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-37-22-18-16-20(17-19-22)28-27(29(34)32-26-15-9-8-14-25(26)31(36)38-2)23-12-6-7-13-24(23)30(35)33(28)21-10-4-3-5-11-21/h6-9,12-19,21,27-28H,3-5,10-11H2,1-2H3,(H,32,34).
What are the key properties of methyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate?
methyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate has a molecular weight of 512.61 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate is sourced from PubChem (CID 15994108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).