2-methyl-N-(2-methylphenyl)-1-oxo-N-propylisoquinoline-4-carboxamide

C21H22N2O2 — CID 15987720

IUPAC2-methyl-N-(2-methylphenyl)-1-oxo-N-propylisoquinoline-4-carboxamide
SMILESCCCN(C(=O)c1cn(C)c(=O)c2ccccc12)c1ccccc1C
InChIInChI=1S/C21H22N2O2/c1-4-13-23(19-12-8-5-9-15(19)2)21(25)18-14-22(3)20(24)17-11-7-6-10-16(17)18/h5-12,14H,4,13H2,1-3H3
InChIKeyYQJXRRVXSSRHFD-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.90
Rot. Bonds4

About 2-methyl-N-(2-methylphenyl)-1-oxo-N-propylisoquinoline-4-carboxamide

2-methyl-N-(2-methylphenyl)-1-oxo-N-propylisoquinoline-4-carboxamide (PubChem CID 15987720) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-methyl-N-(2-methylphenyl)-1-oxo-N-propylisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(2-methylphenyl)-1-oxo-N-propylisoquinoline-4-carboxamide
PubChem CID15987720
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name2-methyl-N-(2-methylphenyl)-1-oxo-N-propylisoquinoline-4-carboxamide
SMILESCCCN(C(=O)c1cn(C)c(=O)c2ccccc12)c1ccccc1C
InChIInChI=1S/C21H22N2O2/c1-4-13-23(19-12-8-5-9-15(19)2)21(25)18-14-22(3)20(24)17-11-7-6-10-16(17)18/h5-12,14H,4,13H2,1-3H3
InChIKeyYQJXRRVXSSRHFD-UHFFFAOYSA-N
XLogP3.90
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylphenyl)-1-oxo-N-propylisoquinoline-4-carboxamide?
The IUPAC name of 2-methyl-N-(2-methylphenyl)-1-oxo-N-propylisoquinoline-4-carboxamide (CID 15987720) is 2-methyl-N-(2-methylphenyl)-1-oxo-N-propylisoquinoline-4-carboxamide.
What is the SMILES notation for 2-methyl-N-(2-methylphenyl)-1-oxo-N-propylisoquinoline-4-carboxamide?
The canonical SMILES for 2-methyl-N-(2-methylphenyl)-1-oxo-N-propylisoquinoline-4-carboxamide is CCCN(C(=O)c1cn(C)c(=O)c2ccccc12)c1ccccc1C.
What is the InChIKey of 2-methyl-N-(2-methylphenyl)-1-oxo-N-propylisoquinoline-4-carboxamide?
The InChIKey is YQJXRRVXSSRHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-4-13-23(19-12-8-5-9-15(19)2)21(25)18-14-22(3)20(24)17-11-7-6-10-16(17)18/h5-12,14H,4,13H2,1-3H3.
What are the key properties of 2-methyl-N-(2-methylphenyl)-1-oxo-N-propylisoquinoline-4-carboxamide?
2-methyl-N-(2-methylphenyl)-1-oxo-N-propylisoquinoline-4-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylphenyl)-1-oxo-N-propylisoquinoline-4-carboxamide is sourced from PubChem (CID 15987720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).