N-cyclopropyl-N-[(3-methylphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide

C21H20N2O2 — CID 86926399

IUPACN-cyclopropyl-N-[(3-methylphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCc1cccc(CN(C(=O)c2cc3ccccc3c(=O)[nH]2)C2CC2)c1
InChIInChI=1S/C21H20N2O2/c1-14-5-4-6-15(11-14)13-23(17-9-10-17)21(25)19-12-16-7-2-3-8-18(16)20(24)22-19/h2-8,11-12,17H,9-10,13H2,1H3,(H,22,24)
InChIKeyGXRXIGWIUPWKIT-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.64
Rot. Bonds4

About N-cyclopropyl-N-[(3-methylphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide

N-cyclopropyl-N-[(3-methylphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 86926399) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is N-cyclopropyl-N-[(3-methylphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(3-methylphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID86926399
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC NameN-cyclopropyl-N-[(3-methylphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCc1cccc(CN(C(=O)c2cc3ccccc3c(=O)[nH]2)C2CC2)c1
InChIInChI=1S/C21H20N2O2/c1-14-5-4-6-15(11-14)13-23(17-9-10-17)21(25)19-12-16-7-2-3-8-18(16)20(24)22-19/h2-8,11-12,17H,9-10,13H2,1H3,(H,22,24)
InChIKeyGXRXIGWIUPWKIT-UHFFFAOYSA-N
XLogP3.64
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(3-methylphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-cyclopropyl-N-[(3-methylphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide (CID 86926399) is N-cyclopropyl-N-[(3-methylphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[(3-methylphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[(3-methylphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide is Cc1cccc(CN(C(=O)c2cc3ccccc3c(=O)[nH]2)C2CC2)c1.
What is the InChIKey of N-cyclopropyl-N-[(3-methylphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is GXRXIGWIUPWKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-14-5-4-6-15(11-14)13-23(17-9-10-17)21(25)19-12-16-7-2-3-8-18(16)20(24)22-19/h2-8,11-12,17H,9-10,13H2,1H3,(H,22,24).
What are the key properties of N-cyclopropyl-N-[(3-methylphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide?
N-cyclopropyl-N-[(3-methylphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 332.40 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(3-methylphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 86926399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).