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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Related Compounds

N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 33082416
N-cyclopropyl-3-(2,4-dioxoquinazolin-1-yl)-N-[(3-methylphenyl)methyl]propanamide
CID 86925489
N-cyclopropyl-N-(3-methylbutan-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 47796162
N,N-dimethyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 47120487
N-[(3S)-1,1-dioxothiolan-3-yl]-1-oxo-N-prop-2-enyl-2H-isoquinoline-3-carboxamide
CID 95580806
(E)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 39360084
5-bromo-N-cyclopropyl-4-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
CID 79987448
1-(aminomethyl)-N-cyclopropyl-N-[(3-methylphenyl)methyl]cyclopropane-1-carboxamide
CID 115452811
N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 94474507
5-chloro-N-cyclopropyl-N-[(4-methylphenyl)methyl]-1H-indole-2-carboxamide
CID 33057879
N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 70750734
N-ethyl-1-oxo-N-(thiophen-2-ylmethyl)-2H-isoquinoline-3-carboxamide
CID 33032493

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).