N-[(3,5-dimethylphenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide

C28H28N2O2 — CID 10432488

IUPACN-[(3,5-dimethylphenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide
SMILESCc1cc(C)cc(CN(C)C(=O)c2c(-c3ccccc3C)c3ccccc3c(=O)n2C)c1
InChIInChI=1S/C28H28N2O2/c1-18-14-19(2)16-21(15-18)17-29(4)28(32)26-25(22-11-7-6-10-20(22)3)23-12-8-9-13-24(23)27(31)30(26)5/h6-16H,17H2,1-5H3
InChIKeySBIVMYBYKVLWQU-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.40
Rot. Bonds4

About N-[(3,5-dimethylphenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide

N-[(3,5-dimethylphenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide (PubChem CID 10432488) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is N-[(3,5-dimethylphenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethylphenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide
PubChem CID10432488
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC NameN-[(3,5-dimethylphenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide
SMILESCc1cc(C)cc(CN(C)C(=O)c2c(-c3ccccc3C)c3ccccc3c(=O)n2C)c1
InChIInChI=1S/C28H28N2O2/c1-18-14-19(2)16-21(15-18)17-29(4)28(32)26-25(22-11-7-6-10-20(22)3)23-12-8-9-13-24(23)27(31)30(26)5/h6-16H,17H2,1-5H3
InChIKeySBIVMYBYKVLWQU-UHFFFAOYSA-N
XLogP5.40
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N'-dicyclohexyl-2,6-naphthalenedicarboxamide
CID 21987656
Bunaftine
CID 36131
2-Naphthalenyl-1-piperidinylmethanone
CID 593461
Azonafide
CID 9948896
N-[1,4-dioxo-3-(phenethylamino)-1,4-dihydro-2-naphthalenyl]-N-(4-fluorobenzyl)acetamide
CID 3339005
Ripgbm
CID 3793001
3-(Aminomethyl)-2-isobutyl-1-oxo-4-phenyl-1,2-dihydroisoquinoline-6-carboxamide
CID 9928326
3-(Aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride
CID 22175262
N-(2-Oxo-2-((1,2,3,4-tetrahydronaphthalen-1-yl)amino)ethyl)-[1,1'-biphenyl]-4-carboxamide
CID 46673962
N,2-Dimethyl-N-[3,5-bis(trifluoromethyl)benzyl]-1-oxo-4-(4-fluorophenyl)-1,2-dihydroisoquinoline-3-carboxamide
CID 9984665
3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 10394326
2-(1-Azabicyclo[2.2.2]octan-3-yl)-4,5-dimethylisoquinolin-1-one;hydrochloride
CID 18988190

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylphenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide?
The IUPAC name of N-[(3,5-dimethylphenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide (CID 10432488) is N-[(3,5-dimethylphenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide.
What is the SMILES notation for N-[(3,5-dimethylphenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide?
The canonical SMILES for N-[(3,5-dimethylphenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide is Cc1cc(C)cc(CN(C)C(=O)c2c(-c3ccccc3C)c3ccccc3c(=O)n2C)c1.
What is the InChIKey of N-[(3,5-dimethylphenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide?
The InChIKey is SBIVMYBYKVLWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-18-14-19(2)16-21(15-18)17-29(4)28(32)26-25(22-11-7-6-10-20(22)3)23-12-8-9-13-24(23)27(31)30(26)5/h6-16H,17H2,1-5H3.
What are the key properties of N-[(3,5-dimethylphenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide?
N-[(3,5-dimethylphenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide has a molecular weight of 424.54 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylphenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide is sourced from PubChem (CID 10432488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).