7-bromo-3-methyl-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

C26H23BrN2O2 — CID 25142335

IUPAC7-bromo-3-methyl-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(C)n(-c2ccccc2)c(=O)c2cc(Br)ccc12)c1ccccc1
InChIInChI=1S/C26H23BrN2O2/c1-3-23(18-10-6-4-7-11-18)28-25(30)24-17(2)29(20-12-8-5-9-13-20)26(31)22-16-19(27)14-15-21(22)24/h4-16,23H,3H2,1-2H3,(H,28,30)/t23-/m0/s1
InChIKeyWQNJXOFGWAQQOW-QHCPKHFHSA-N
MW475.39 g/mol
LogP5.94
Rot. Bonds5

About 7-bromo-3-methyl-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

7-bromo-3-methyl-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (PubChem CID 25142335) has the molecular formula C26H23BrN2O2 and a molecular weight of 475.39 g/mol. Its IUPAC name is 7-bromo-3-methyl-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name7-bromo-3-methyl-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
PubChem CID25142335
Molecular FormulaC26H23BrN2O2
Molecular Weight475.39 g/mol
Exact Mass474.09
IUPAC Name7-bromo-3-methyl-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(C)n(-c2ccccc2)c(=O)c2cc(Br)ccc12)c1ccccc1
InChIInChI=1S/C26H23BrN2O2/c1-3-23(18-10-6-4-7-11-18)28-25(30)24-17(2)29(20-12-8-5-9-13-20)26(31)22-16-19(27)14-15-21(22)24/h4-16,23H,3H2,1-2H3,(H,28,30)/t23-/m0/s1
InChIKeyWQNJXOFGWAQQOW-QHCPKHFHSA-N
XLogP5.94
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.39
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-methyl-1-oxo-4-[[(1S)-1-phenylpropyl]carbamoyl]isoquinolin-2-yl]carbamic acid
CID 150861130
3-[(tert-butylamino)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25141556
3-(1,3-dihydroisoindol-2-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 42630029
1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(prop-2-ynylamino)methyl]isoquinoline-4-carboxamide
CID 87282294
3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25142992
2-(butylamino)-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 59253017
3-(imidazol-1-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 67132471
3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25143270
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25143406
3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 42629549
3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 140537482
[4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate
CID 130405855

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-methyl-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The IUPAC name of 7-bromo-3-methyl-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (CID 25142335) is 7-bromo-3-methyl-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 7-bromo-3-methyl-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The canonical SMILES for 7-bromo-3-methyl-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is CC[C@H](NC(=O)c1c(C)n(-c2ccccc2)c(=O)c2cc(Br)ccc12)c1ccccc1.
What is the InChIKey of 7-bromo-3-methyl-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The InChIKey is WQNJXOFGWAQQOW-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23BrN2O2/c1-3-23(18-10-6-4-7-11-18)28-25(30)24-17(2)29(20-12-8-5-9-13-20)26(31)22-16-19(27)14-15-21(22)24/h4-16,23H,3H2,1-2H3,(H,28,30)/t23-/m0/s1.
What are the key properties of 7-bromo-3-methyl-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
7-bromo-3-methyl-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide has a molecular weight of 475.39 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-methyl-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 25142335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).