3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)benzamide

C31H28N4O4 — CID 134474981

IUPAC3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)benzamide
SMILESCN1CCc2ccc(NC(=O)c3cccc([C@@H](CO)NC(=O)c4ccc(-c5ccncc5)cc4)c3)cc2C1=O
InChIInChI=1S/C31H28N4O4/c1-35-16-13-22-9-10-26(18-27(22)31(35)39)33-30(38)25-4-2-3-24(17-25)28(19-36)34-29(37)23-7-5-20(6-8-23)21-11-14-32-15-12-21/h2-12,14-15,17-18,28,36H,13,16,19H2,1H3,(H,33,38)(H,34,37)/t28-/m1/s1
InChIKeyCENUSJMWBYHADF-MUUNZHRXSA-N
MW520.59 g/mol
LogP4.09
Rot. Bonds7

About 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)benzamide

3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)benzamide (PubChem CID 134474981) has the molecular formula C31H28N4O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)benzamide.

Molecular Properties

Compound Name3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)benzamide
PubChem CID134474981
Molecular FormulaC31H28N4O4
Molecular Weight520.59 g/mol
Exact Mass520.21
IUPAC Name3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)benzamide
SMILESCN1CCc2ccc(NC(=O)c3cccc([C@@H](CO)NC(=O)c4ccc(-c5ccncc5)cc4)c3)cc2C1=O
InChIInChI=1S/C31H28N4O4/c1-35-16-13-22-9-10-26(18-27(22)31(35)39)33-30(38)25-4-2-3-24(17-25)28(19-36)34-29(37)23-7-5-20(6-8-23)21-11-14-32-15-12-21/h2-12,14-15,17-18,28,36H,13,16,19H2,1H3,(H,33,38)(H,34,37)/t28-/m1/s1
InChIKeyCENUSJMWBYHADF-MUUNZHRXSA-N
XLogP4.09
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)benzamide?
The IUPAC name of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)benzamide (CID 134474981) is 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)benzamide.
What is the SMILES notation for 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)benzamide?
The canonical SMILES for 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)benzamide is CN1CCc2ccc(NC(=O)c3cccc([C@@H](CO)NC(=O)c4ccc(-c5ccncc5)cc4)c3)cc2C1=O.
What is the InChIKey of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)benzamide?
The InChIKey is CENUSJMWBYHADF-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H28N4O4/c1-35-16-13-22-9-10-26(18-27(22)31(35)39)33-30(38)25-4-2-3-24(17-25)28(19-36)34-29(37)23-7-5-20(6-8-23)21-11-14-32-15-12-21/h2-12,14-15,17-18,28,36H,13,16,19H2,1H3,(H,33,38)(H,34,37)/t28-/m1/s1.
What are the key properties of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)benzamide?
3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)benzamide has a molecular weight of 520.59 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)benzamide is sourced from PubChem (CID 134474981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).