1-oxo-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide

C24H21N3O2 — CID 172882568

IUPAC1-oxo-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide
SMILESO=C(NCc1cccnc1)c1cc2ccccc2c(=O)n1CCc1ccccc1
InChIInChI=1S/C24H21N3O2/c28-23(26-17-19-9-6-13-25-16-19)22-15-20-10-4-5-11-21(20)24(29)27(22)14-12-18-7-2-1-3-8-18/h1-11,13,15-16H,12,14,17H2,(H,26,28)
InChIKeyMSHHDQGNYGRHCL-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.57
Rot. Bonds6

About 1-oxo-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide

1-oxo-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide (PubChem CID 172882568) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-oxo-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-oxo-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide
PubChem CID172882568
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name1-oxo-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide
SMILESO=C(NCc1cccnc1)c1cc2ccccc2c(=O)n1CCc1ccccc1
InChIInChI=1S/C24H21N3O2/c28-23(26-17-19-9-6-13-25-16-19)22-15-20-10-4-5-11-21(20)24(29)27(22)14-12-18-7-2-1-3-8-18/h1-11,13,15-16H,12,14,17H2,(H,26,28)
InChIKeyMSHHDQGNYGRHCL-UHFFFAOYSA-N
XLogP3.57
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide
CID 171701221
1-oxo-2-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)isoquinoline-3-carboxamide
CID 172882514
7-fluoro-1-oxo-2-propyl-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide
CID 172904800
1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)indole-2-carboxamide
CID 71700512
1-methyl-3-N,5-N-bis(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide
CID 29097126
2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 46357211
N-ethyl-2-(3-methylbutyl)-1-oxoisoquinoline-3-carboxamide
CID 171997172
N-benzyl-2-(pyridin-3-ylmethylamino)quinoline-4-carboxamide
CID 117090770
1-methyl-4-oxo-N-(pyridin-3-ylmethyl)-5H-pyrrolo[3,2-c]quinoline-2-carboxamide
CID 20857406
(2S)-2-hydroxy-4-phenyl-N-(pyridin-3-ylmethyl)butanamide
CID 169192519
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
1-N-(3-phenylpropyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109055074

Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide?
The IUPAC name of 1-oxo-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide (CID 172882568) is 1-oxo-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 1-oxo-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-oxo-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide is O=C(NCc1cccnc1)c1cc2ccccc2c(=O)n1CCc1ccccc1.
What is the InChIKey of 1-oxo-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide?
The InChIKey is MSHHDQGNYGRHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2/c28-23(26-17-19-9-6-13-25-16-19)22-15-20-10-4-5-11-21(20)24(29)27(22)14-12-18-7-2-1-3-8-18/h1-11,13,15-16H,12,14,17H2,(H,26,28).
What are the key properties of 1-oxo-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide?
1-oxo-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 172882568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).