N,2,6,7-tetramethyl-N-[(4-methylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxamide

C28H28N2O2 — CID 21463083

IUPACN,2,6,7-tetramethyl-N-[(4-methylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxamide
SMILESCc1ccc(CN(C)C(=O)c2c(-c3ccccc3)c3cc(C)c(C)cc3c(=O)n2C)cc1
InChIInChI=1S/C28H28N2O2/c1-18-11-13-21(14-12-18)17-29(4)28(32)26-25(22-9-7-6-8-10-22)23-15-19(2)20(3)16-24(23)27(31)30(26)5/h6-16H,17H2,1-5H3
InChIKeyGSHZIRLWZAAPOX-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.40
Rot. Bonds4

About N,2,6,7-tetramethyl-N-[(4-methylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxamide

N,2,6,7-tetramethyl-N-[(4-methylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxamide (PubChem CID 21463083) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is N,2,6,7-tetramethyl-N-[(4-methylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN,2,6,7-tetramethyl-N-[(4-methylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxamide
PubChem CID21463083
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC NameN,2,6,7-tetramethyl-N-[(4-methylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxamide
SMILESCc1ccc(CN(C)C(=O)c2c(-c3ccccc3)c3cc(C)c(C)cc3c(=O)n2C)cc1
InChIInChI=1S/C28H28N2O2/c1-18-11-13-21(14-12-18)17-29(4)28(32)26-25(22-9-7-6-8-10-22)23-15-19(2)20(3)16-24(23)27(31)30(26)5/h6-16H,17H2,1-5H3
InChIKeyGSHZIRLWZAAPOX-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

2,6,7-trimethyl-1-oxo-4-phenyl-N-(2-phenylethyl)isoquinoline-3-carboxamide
CID 21463261
N-[(2-methoxyphenyl)methyl]-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide
CID 10476776
N-benzyl-N,2-dimethyl-5-oxo-4-phenyl-1,2-oxazole-3-carboxamide
CID 110680851
1-benzyl-3-[4-(2-ethylphenyl)-2,6,7-trimethyl-1-oxoisoquinolin-3-yl]-1-methylurea
CID 22403296
6-(hydroxymethyl)-2,3-dimethyl-4-phenylisoquinolin-1-one
CID 71130369
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid
CID 28798661
N-benzyl-N,1,2,5-tetramethylpyrrole-3-carboxamide
CID 110691243
2-bromo-N-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 28799501
N-benzyl-2-(3,4-dimethylphenyl)-N-methylquinoline-4-carboxamide
CID 995912
2-methyl-1-oxo-4-phenylisoquinoline-3-carboxamide
CID 15075780
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methoxyphenyl)-N,7-dimethyl-8-oxo-1,7-naphthyridine-6-carboxamide
CID 23364040
N-methyl-N-[(4-methylphenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895645

Frequently Asked Questions

What is the IUPAC name of N,2,6,7-tetramethyl-N-[(4-methylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxamide?
The IUPAC name of N,2,6,7-tetramethyl-N-[(4-methylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxamide (CID 21463083) is N,2,6,7-tetramethyl-N-[(4-methylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxamide.
What is the SMILES notation for N,2,6,7-tetramethyl-N-[(4-methylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxamide?
The canonical SMILES for N,2,6,7-tetramethyl-N-[(4-methylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxamide is Cc1ccc(CN(C)C(=O)c2c(-c3ccccc3)c3cc(C)c(C)cc3c(=O)n2C)cc1.
What is the InChIKey of N,2,6,7-tetramethyl-N-[(4-methylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxamide?
The InChIKey is GSHZIRLWZAAPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-18-11-13-21(14-12-18)17-29(4)28(32)26-25(22-9-7-6-8-10-22)23-15-19(2)20(3)16-24(23)27(31)30(26)5/h6-16H,17H2,1-5H3.
What are the key properties of N,2,6,7-tetramethyl-N-[(4-methylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxamide?
N,2,6,7-tetramethyl-N-[(4-methylphenyl)methyl]-1-oxo-4-phenylisoquinoline-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,2,6,7-tetramethyl-N-[(4-methylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxamide is sourced from PubChem (CID 21463083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).