N-cyclohexyl-2-[(4-methylphenyl)methyl]-N-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

C30H33N3O2 — CID 132575524

IUPACN-cyclohexyl-2-[(4-methylphenyl)methyl]-N-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCc1ccc(CN2CCc3ccccc3C2C(=O)N(C(=O)c2cccnc2)C2CCCCC2)cc1
InChIInChI=1S/C30H33N3O2/c1-22-13-15-23(16-14-22)21-32-19-17-24-8-5-6-12-27(24)28(32)30(35)33(26-10-3-2-4-11-26)29(34)25-9-7-18-31-20-25/h5-9,12-16,18,20,26,28H,2-4,10-11,17,19,21H2,1H3
InChIKeyGTKYZYQMJSTAMM-UHFFFAOYSA-N
MW467.61 g/mol
LogP5.49
Rot. Bonds5

About N-cyclohexyl-2-[(4-methylphenyl)methyl]-N-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

N-cyclohexyl-2-[(4-methylphenyl)methyl]-N-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 132575524) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is N-cyclohexyl-2-[(4-methylphenyl)methyl]-N-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(4-methylphenyl)methyl]-N-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID132575524
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC NameN-cyclohexyl-2-[(4-methylphenyl)methyl]-N-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCc1ccc(CN2CCc3ccccc3C2C(=O)N(C(=O)c2cccnc2)C2CCCCC2)cc1
InChIInChI=1S/C30H33N3O2/c1-22-13-15-23(16-14-22)21-32-19-17-24-8-5-6-12-27(24)28(32)30(35)33(26-10-3-2-4-11-26)29(34)25-9-7-18-31-20-25/h5-9,12-16,18,20,26,28H,2-4,10-11,17,19,21H2,1H3
InChIKeyGTKYZYQMJSTAMM-UHFFFAOYSA-N
XLogP5.49
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-cyclohexyl-2-[(4-methylphenyl)methyl]-N-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide with MolForge

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Related Compounds

N-cyclohexyl-N-(4-methylbenzoyl)-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 132575511
N-cyclohexyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)acetyl]pyridine-3-carboxamide
CID 134847132
(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone
CID 110288908
N-[(4-methylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847656
methyl 2-[[4-(acetamidomethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 166719002
2-benzyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 23333363
2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 104800326
1-di(propan-2-yloxy)phosphoryl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 177440040
(2-cyclohexylphenyl) pyridine-3-carboxylate
CID 3059644
pyridin-3-yl-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400545
(1R)-2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95101655
2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067481

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(4-methylphenyl)methyl]-N-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of N-cyclohexyl-2-[(4-methylphenyl)methyl]-N-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 132575524) is N-cyclohexyl-2-[(4-methylphenyl)methyl]-N-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-[(4-methylphenyl)methyl]-N-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for N-cyclohexyl-2-[(4-methylphenyl)methyl]-N-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is Cc1ccc(CN2CCc3ccccc3C2C(=O)N(C(=O)c2cccnc2)C2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-2-[(4-methylphenyl)methyl]-N-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is GTKYZYQMJSTAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-22-13-15-23(16-14-22)21-32-19-17-24-8-5-6-12-27(24)28(32)30(35)33(26-10-3-2-4-11-26)29(34)25-9-7-18-31-20-25/h5-9,12-16,18,20,26,28H,2-4,10-11,17,19,21H2,1H3.
What are the key properties of N-cyclohexyl-2-[(4-methylphenyl)methyl]-N-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
N-cyclohexyl-2-[(4-methylphenyl)methyl]-N-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 467.61 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(4-methylphenyl)methyl]-N-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 132575524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).