N-ethyl-2-(3-methylbutyl)-1-oxoisoquinoline-3-carboxamide

C17H22N2O2 — CID 171997172

IUPACN-ethyl-2-(3-methylbutyl)-1-oxoisoquinoline-3-carboxamide
SMILESCCNC(=O)c1cc2ccccc2c(=O)n1CCC(C)C
InChIInChI=1S/C17H22N2O2/c1-4-18-16(20)15-11-13-7-5-6-8-14(13)17(21)19(15)10-9-12(2)3/h5-8,11-12H,4,9-10H2,1-3H3,(H,18,20)
InChIKeyYWKYTNWYSMGDGA-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.80
Rot. Bonds5

About N-ethyl-2-(3-methylbutyl)-1-oxoisoquinoline-3-carboxamide

N-ethyl-2-(3-methylbutyl)-1-oxoisoquinoline-3-carboxamide (PubChem CID 171997172) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is N-ethyl-2-(3-methylbutyl)-1-oxoisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-2-(3-methylbutyl)-1-oxoisoquinoline-3-carboxamide
PubChem CID171997172
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC NameN-ethyl-2-(3-methylbutyl)-1-oxoisoquinoline-3-carboxamide
SMILESCCNC(=O)c1cc2ccccc2c(=O)n1CCC(C)C
InChIInChI=1S/C17H22N2O2/c1-4-18-16(20)15-11-13-7-5-6-8-14(13)17(21)19(15)10-9-12(2)3/h5-8,11-12H,4,9-10H2,1-3H3,(H,18,20)
InChIKeyYWKYTNWYSMGDGA-UHFFFAOYSA-N
XLogP2.80
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide
CID 171704567
2-ethyl-1-oxo-N-propan-2-ylisoquinoline-3-carboxamide
CID 171700993
N-ethyl-2-methoxy-1-oxoisoquinoline-3-carboxamide
CID 171704849
N-ethyl-7-fluoro-1-oxo-2-propylisoquinoline-3-carboxamide
CID 172904064
2-methyl-1-oxo-N-propylisoquinoline-3-carboxamide
CID 171701439
1-oxo-2-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide
CID 172882514
2-(2-methoxyethyl)-N,N-dimethyl-1-oxoisoquinoline-3-carboxamide
CID 171997190
2-ethyl-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide
CID 171701221
1-oxo-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide
CID 172882568
7-methyl-1-oxo-N,2-dipropylisoquinoline-3-carboxamide
CID 172904548
2-ethyl-3-methylsulfanylisoquinolin-1-one
CID 12593115
6-methyl-N-(2-methylpropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 852292

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(3-methylbutyl)-1-oxoisoquinoline-3-carboxamide?
The IUPAC name of N-ethyl-2-(3-methylbutyl)-1-oxoisoquinoline-3-carboxamide (CID 171997172) is N-ethyl-2-(3-methylbutyl)-1-oxoisoquinoline-3-carboxamide.
What is the SMILES notation for N-ethyl-2-(3-methylbutyl)-1-oxoisoquinoline-3-carboxamide?
The canonical SMILES for N-ethyl-2-(3-methylbutyl)-1-oxoisoquinoline-3-carboxamide is CCNC(=O)c1cc2ccccc2c(=O)n1CCC(C)C.
What is the InChIKey of N-ethyl-2-(3-methylbutyl)-1-oxoisoquinoline-3-carboxamide?
The InChIKey is YWKYTNWYSMGDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-18-16(20)15-11-13-7-5-6-8-14(13)17(21)19(15)10-9-12(2)3/h5-8,11-12H,4,9-10H2,1-3H3,(H,18,20).
What are the key properties of N-ethyl-2-(3-methylbutyl)-1-oxoisoquinoline-3-carboxamide?
N-ethyl-2-(3-methylbutyl)-1-oxoisoquinoline-3-carboxamide has a molecular weight of 286.38 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(3-methylbutyl)-1-oxoisoquinoline-3-carboxamide is sourced from PubChem (CID 171997172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).