N-[2-acetyl-4-(2-methylphenyl)-1-oxoisoquinolin-7-yl]piperidine-4-carboxamide

C24H25N3O3 — CID 172523405

IUPACN-[2-acetyl-4-(2-methylphenyl)-1-oxoisoquinolin-7-yl]piperidine-4-carboxamide
SMILESCC(=O)n1cc(-c2ccccc2C)c2ccc(NC(=O)C3CCNCC3)cc2c1=O
InChIInChI=1S/C24H25N3O3/c1-15-5-3-4-6-19(15)22-14-27(16(2)28)24(30)21-13-18(7-8-20(21)22)26-23(29)17-9-11-25-12-10-17/h3-8,13-14,17,25H,9-12H2,1-2H3,(H,26,29)
InChIKeyXIBXWLAHJKCZNL-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.58
Rot. Bonds3

About N-[2-acetyl-4-(2-methylphenyl)-1-oxoisoquinolin-7-yl]piperidine-4-carboxamide

N-[2-acetyl-4-(2-methylphenyl)-1-oxoisoquinolin-7-yl]piperidine-4-carboxamide (PubChem CID 172523405) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[2-acetyl-4-(2-methylphenyl)-1-oxoisoquinolin-7-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-acetyl-4-(2-methylphenyl)-1-oxoisoquinolin-7-yl]piperidine-4-carboxamide
PubChem CID172523405
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC NameN-[2-acetyl-4-(2-methylphenyl)-1-oxoisoquinolin-7-yl]piperidine-4-carboxamide
SMILESCC(=O)n1cc(-c2ccccc2C)c2ccc(NC(=O)C3CCNCC3)cc2c1=O
InChIInChI=1S/C24H25N3O3/c1-15-5-3-4-6-19(15)22-14-27(16(2)28)24(30)21-13-18(7-8-20(21)22)26-23(29)17-9-11-25-12-10-17/h3-8,13-14,17,25H,9-12H2,1-2H3,(H,26,29)
InChIKeyXIBXWLAHJKCZNL-UHFFFAOYSA-N
XLogP3.58
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-acetyl-4-(2-methylphenyl)-1-oxoisoquinolin-7-yl]piperidine-4-carboxamide?
The IUPAC name of N-[2-acetyl-4-(2-methylphenyl)-1-oxoisoquinolin-7-yl]piperidine-4-carboxamide (CID 172523405) is N-[2-acetyl-4-(2-methylphenyl)-1-oxoisoquinolin-7-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-acetyl-4-(2-methylphenyl)-1-oxoisoquinolin-7-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-acetyl-4-(2-methylphenyl)-1-oxoisoquinolin-7-yl]piperidine-4-carboxamide is CC(=O)n1cc(-c2ccccc2C)c2ccc(NC(=O)C3CCNCC3)cc2c1=O.
What is the InChIKey of N-[2-acetyl-4-(2-methylphenyl)-1-oxoisoquinolin-7-yl]piperidine-4-carboxamide?
The InChIKey is XIBXWLAHJKCZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-15-5-3-4-6-19(15)22-14-27(16(2)28)24(30)21-13-18(7-8-20(21)22)26-23(29)17-9-11-25-12-10-17/h3-8,13-14,17,25H,9-12H2,1-2H3,(H,26,29).
What are the key properties of N-[2-acetyl-4-(2-methylphenyl)-1-oxoisoquinolin-7-yl]piperidine-4-carboxamide?
N-[2-acetyl-4-(2-methylphenyl)-1-oxoisoquinolin-7-yl]piperidine-4-carboxamide has a molecular weight of 403.48 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-acetyl-4-(2-methylphenyl)-1-oxoisoquinolin-7-yl]piperidine-4-carboxamide is sourced from PubChem (CID 172523405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).