2-(2-hydroxycyclohexyl)-3-(4-methylphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide

C30H32N2O4 — CID 89030190

IUPAC2-(2-hydroxycyclohexyl)-3-(4-methylphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1ccc(C2C(C(=O)NOCc3ccccc3)c3ccccc3C(=O)N2C2CCCCC2O)cc1
InChIInChI=1S/C30H32N2O4/c1-20-15-17-22(18-16-20)28-27(29(34)31-36-19-21-9-3-2-4-10-21)23-11-5-6-12-24(23)30(35)32(28)25-13-7-8-14-26(25)33/h2-6,9-12,15-18,25-28,33H,7-8,13-14,19H2,1H3,(H,31,34)
InChIKeyXYGHWVPPPGJFGN-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.83
Rot. Bonds6

About 2-(2-hydroxycyclohexyl)-3-(4-methylphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide

2-(2-hydroxycyclohexyl)-3-(4-methylphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 89030190) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-(2-hydroxycyclohexyl)-3-(4-methylphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-hydroxycyclohexyl)-3-(4-methylphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID89030190
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name2-(2-hydroxycyclohexyl)-3-(4-methylphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1ccc(C2C(C(=O)NOCc3ccccc3)c3ccccc3C(=O)N2C2CCCCC2O)cc1
InChIInChI=1S/C30H32N2O4/c1-20-15-17-22(18-16-20)28-27(29(34)31-36-19-21-9-3-2-4-10-21)23-11-5-6-12-24(23)30(35)32(28)25-13-7-8-14-26(25)33/h2-6,9-12,15-18,25-28,33H,7-8,13-14,19H2,1H3,(H,31,34)
InChIKeyXYGHWVPPPGJFGN-UHFFFAOYSA-N
XLogP4.83
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(thiophen-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 89029942
(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-[[[(3R,4R)-2-[(1S,2S)-2-acetamidocyclohexyl]-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid
CID 89030006
(3R,4R)-N-[(4-carbamoylphenyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 137390334
ethyl 2-[3-(2,4-dichlorophenyl)-1-oxo-4-(phenylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexane-1-carboxylate
CID 59478341
(3R,4R)-2-[(2R)-2-aminocyclohexyl]-3-(2,4-dimethoxyphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
CID 137389819
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-[[3-(oxocarbamoyl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide
CID 89098250
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478279
methyl 4-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoate
CID 89030150
3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 70849985
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
CID 89098244

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxycyclohexyl)-3-(4-methylphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-(2-hydroxycyclohexyl)-3-(4-methylphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide (CID 89030190) is 2-(2-hydroxycyclohexyl)-3-(4-methylphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(2-hydroxycyclohexyl)-3-(4-methylphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-(2-hydroxycyclohexyl)-3-(4-methylphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide is Cc1ccc(C2C(C(=O)NOCc3ccccc3)c3ccccc3C(=O)N2C2CCCCC2O)cc1.
What is the InChIKey of 2-(2-hydroxycyclohexyl)-3-(4-methylphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is XYGHWVPPPGJFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-20-15-17-22(18-16-20)28-27(29(34)31-36-19-21-9-3-2-4-10-21)23-11-5-6-12-24(23)30(35)32(28)25-13-7-8-14-26(25)33/h2-6,9-12,15-18,25-28,33H,7-8,13-14,19H2,1H3,(H,31,34).
What are the key properties of 2-(2-hydroxycyclohexyl)-3-(4-methylphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?
2-(2-hydroxycyclohexyl)-3-(4-methylphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxycyclohexyl)-3-(4-methylphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 89030190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).