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

C26H23ClN2O2 — CID 10094248

IUPACN-[(2-chlorophenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide
SMILESCc1ccccc1-c1c(C(=O)N(C)Cc2ccccc2Cl)n(C)c(=O)c2ccccc12
InChIInChI=1S/C26H23ClN2O2/c1-17-10-4-6-12-19(17)23-20-13-7-8-14-21(20)25(30)29(3)24(23)26(31)28(2)16-18-11-5-9-15-22(18)27/h4-15H,16H2,1-3H3
InChIKeyRAVSIXKQUPRXPP-UHFFFAOYSA-N
MW430.94 g/mol
LogP5.44
Rot. Bonds4

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

N-[(2-chlorophenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide (PubChem CID 10094248) has the molecular formula C26H23ClN2O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide
PubChem CID10094248
Molecular FormulaC26H23ClN2O2
Molecular Weight430.94 g/mol
Exact Mass430.14
IUPAC NameN-[(2-chlorophenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide
SMILESCc1ccccc1-c1c(C(=O)N(C)Cc2ccccc2Cl)n(C)c(=O)c2ccccc12
InChIInChI=1S/C26H23ClN2O2/c1-17-10-4-6-12-19(17)23-20-13-7-8-14-21(20)25(30)29(3)24(23)26(31)28(2)16-18-11-5-9-15-22(18)27/h4-15H,16H2,1-3H3
InChIKeyRAVSIXKQUPRXPP-UHFFFAOYSA-N
XLogP5.44
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide (CID 10094248) is N-[(2-chlorophenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide is Cc1ccccc1-c1c(C(=O)N(C)Cc2ccccc2Cl)n(C)c(=O)c2ccccc12.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide?
The InChIKey is RAVSIXKQUPRXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O2/c1-17-10-4-6-12-19(17)23-20-13-7-8-14-21(20)25(30)29(3)24(23)26(31)28(2)16-18-11-5-9-15-22(18)27/h4-15H,16H2,1-3H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide?
N-[(2-chlorophenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide has a molecular weight of 430.94 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N,2-dimethyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide is sourced from PubChem (CID 10094248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).