2-(2-carbamoylcyclohexyl)-3-(4-chlorophenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

C29H29ClN4O4 — CID 89098271

IUPAC2-(2-carbamoylcyclohexyl)-3-(4-chlorophenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
SMILESNC(=O)C1CCCCC1N1C(=O)c2ccccc2C(C(=O)NOCc2ccccn2)C1c1ccc(Cl)cc1
InChIInChI=1S/C29H29ClN4O4/c30-19-14-12-18(13-15-19)26-25(28(36)33-38-17-20-7-5-6-16-32-20)21-8-1-2-9-22(21)29(37)34(26)24-11-4-3-10-23(24)27(31)35/h1-2,5-9,12-16,23-26H,3-4,10-11,17H2,(H2,31,35)(H,33,36)
InChIKeyBWGXXCFMIZXNSC-UHFFFAOYSA-N
MW533.03 g/mol
LogP4.31
Rot. Bonds7

About 2-(2-carbamoylcyclohexyl)-3-(4-chlorophenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

2-(2-carbamoylcyclohexyl)-3-(4-chlorophenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 89098271) has the molecular formula C29H29ClN4O4 and a molecular weight of 533.03 g/mol. Its IUPAC name is 2-(2-carbamoylcyclohexyl)-3-(4-chlorophenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-carbamoylcyclohexyl)-3-(4-chlorophenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID89098271
Molecular FormulaC29H29ClN4O4
Molecular Weight533.03 g/mol
Exact Mass532.19
IUPAC Name2-(2-carbamoylcyclohexyl)-3-(4-chlorophenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
SMILESNC(=O)C1CCCCC1N1C(=O)c2ccccc2C(C(=O)NOCc2ccccn2)C1c1ccc(Cl)cc1
InChIInChI=1S/C29H29ClN4O4/c30-19-14-12-18(13-15-19)26-25(28(36)33-38-17-20-7-5-6-16-32-20)21-8-1-2-9-22(21)29(37)34(26)24-11-4-3-10-23(24)27(31)35/h1-2,5-9,12-16,23-26H,3-4,10-11,17H2,(H2,31,35)(H,33,36)
InChIKeyBWGXXCFMIZXNSC-UHFFFAOYSA-N
XLogP4.31
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.03
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-carbamoylcyclohexyl)-3-(4-chlorophenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 89030016
2-[[(1S,2S)-2-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetic acid
CID 89029956
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-N-[(5-methylpyrazin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 118588005
(3R,4R)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-3-(4-methylphenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 89030130
3-(2,4-dichlorophenyl)-2-[2-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478349
(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyrazin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 89030183
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 89098232
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[(2-hydroxyacetyl)amino]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478851
(3R,4R)-3-(2-fluorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478568
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(thiophen-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 89029942
ethyl 2-[[(1S,2S)-2-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(pyridin-2-ylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexyl]-methylsulfonylamino]acetate
CID 59479041
(3R,4R)-3-(2,4-dimethylphenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 137389822

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamoylcyclohexyl)-3-(4-chlorophenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-(2-carbamoylcyclohexyl)-3-(4-chlorophenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (CID 89098271) is 2-(2-carbamoylcyclohexyl)-3-(4-chlorophenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(2-carbamoylcyclohexyl)-3-(4-chlorophenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-(2-carbamoylcyclohexyl)-3-(4-chlorophenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is NC(=O)C1CCCCC1N1C(=O)c2ccccc2C(C(=O)NOCc2ccccn2)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-(2-carbamoylcyclohexyl)-3-(4-chlorophenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is BWGXXCFMIZXNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O4/c30-19-14-12-18(13-15-19)26-25(28(36)33-38-17-20-7-5-6-16-32-20)21-8-1-2-9-22(21)29(37)34(26)24-11-4-3-10-23(24)27(31)35/h1-2,5-9,12-16,23-26H,3-4,10-11,17H2,(H2,31,35)(H,33,36).
What are the key properties of 2-(2-carbamoylcyclohexyl)-3-(4-chlorophenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?
2-(2-carbamoylcyclohexyl)-3-(4-chlorophenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 533.03 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamoylcyclohexyl)-3-(4-chlorophenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 89098271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).