N-(4-cyclohexylphenyl)-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C28H38N4O2 — CID 58794091

IUPACN-(4-cyclohexylphenyl)-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)Nc1ccc(C3CCCCC3)cc1)C2
InChIInChI=1S/C28H38N4O2/c1-30-16-18-31(19-17-30)26-12-13-27(34-2)24-14-15-32(20-25(24)26)28(33)29-23-10-8-22(9-11-23)21-6-4-3-5-7-21/h8-13,21H,3-7,14-20H2,1-2H3,(H,29,33)
InChIKeyFSUISHIUYPVPMT-UHFFFAOYSA-N
MW462.64 g/mol
LogP5.08
Rot. Bonds4

About N-(4-cyclohexylphenyl)-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(4-cyclohexylphenyl)-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 58794091) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is N-(4-cyclohexylphenyl)-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(4-cyclohexylphenyl)-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID58794091
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC NameN-(4-cyclohexylphenyl)-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)Nc1ccc(C3CCCCC3)cc1)C2
InChIInChI=1S/C28H38N4O2/c1-30-16-18-31(19-17-30)26-12-13-27(34-2)24-14-15-32(20-25(24)26)28(33)29-23-10-8-22(9-11-23)21-6-4-3-5-7-21/h8-13,21H,3-7,14-20H2,1-2H3,(H,29,33)
InChIKeyFSUISHIUYPVPMT-UHFFFAOYSA-N
XLogP5.08
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-(4-cyclohexylphenyl)-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

5-methoxy-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 58794096
N-(4-cyclohexylphenyl)-4-methylpiperazine-1-carboxamide
CID 166373547
8-(4-cyclohexylpiperazin-1-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 69446365
N-(4-cyclohexylphenyl)-1,3-dihydroisoindole-2-carboxamide;ethane
CID 176960927
tert-butyl N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate
CID 69448373
2-(4-aminophenyl)-1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;azane
CID 69447447
N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide
CID 58794124
N-(3,4-dimethoxyphenyl)-3-phenylazepane-1-carboxamide
CID 90608592
N-[5-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentyl]benzamide
CID 58794062
(3R)-3-amino-N-(4-cyclohexylphenyl)piperidine-1-carboxamide
CID 125156002
4-[2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 58794169
4-(2-methoxyphenoxy)-N-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 46073061

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylphenyl)-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(4-cyclohexylphenyl)-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 58794091) is N-(4-cyclohexylphenyl)-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(4-cyclohexylphenyl)-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(4-cyclohexylphenyl)-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)Nc1ccc(C3CCCCC3)cc1)C2.
What is the InChIKey of N-(4-cyclohexylphenyl)-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is FSUISHIUYPVPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-30-16-18-31(19-17-30)26-12-13-27(34-2)24-14-15-32(20-25(24)26)28(33)29-23-10-8-22(9-11-23)21-6-4-3-5-7-21/h8-13,21H,3-7,14-20H2,1-2H3,(H,29,33).
What are the key properties of N-(4-cyclohexylphenyl)-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(4-cyclohexylphenyl)-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 462.64 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylphenyl)-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 58794091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).