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

C31H30N4O3 — CID 134475221

IUPAC3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCN1CCc2ccc(NC(=O)c3cccc([C@@H](CO)NC(=O)c4ccc(-c5ccncc5)cc4)c3)cc2C1
InChIInChI=1S/C31H30N4O3/c1-35-16-13-22-9-10-28(18-27(22)19-35)33-31(38)26-4-2-3-25(17-26)29(20-36)34-30(37)24-7-5-21(6-8-24)23-11-14-32-15-12-23/h2-12,14-15,17-18,29,36H,13,16,19-20H2,1H3,(H,33,38)(H,34,37)/t29-/m1/s1
InChIKeySTUSYRQGNZOVSJ-GDLZYMKVSA-N
MW506.61 g/mol
LogP4.45
Rot. Bonds7

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

3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (PubChem CID 134475221) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.

Molecular Properties

Compound Name3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
PubChem CID134475221
Molecular FormulaC31H30N4O3
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC Name3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCN1CCc2ccc(NC(=O)c3cccc([C@@H](CO)NC(=O)c4ccc(-c5ccncc5)cc4)c3)cc2C1
InChIInChI=1S/C31H30N4O3/c1-35-16-13-22-9-10-28(18-27(22)19-35)33-31(38)26-4-2-3-25(17-26)29(20-36)34-30(37)24-7-5-21(6-8-24)23-11-14-32-15-12-23/h2-12,14-15,17-18,29,36H,13,16,19-20H2,1H3,(H,33,38)(H,34,37)/t29-/m1/s1
InChIKeySTUSYRQGNZOVSJ-GDLZYMKVSA-N
XLogP4.45
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.45
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-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The IUPAC name of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (CID 134475221) is 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.
What is the SMILES notation for 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The canonical SMILES for 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is CN1CCc2ccc(NC(=O)c3cccc([C@@H](CO)NC(=O)c4ccc(-c5ccncc5)cc4)c3)cc2C1.
What is the InChIKey of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The InChIKey is STUSYRQGNZOVSJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-35-16-13-22-9-10-28(18-27(22)19-35)33-31(38)26-4-2-3-25(17-26)29(20-36)34-30(37)24-7-5-21(6-8-24)23-11-14-32-15-12-23/h2-12,14-15,17-18,29,36H,13,16,19-20H2,1H3,(H,33,38)(H,34,37)/t29-/m1/s1.
What are the key properties of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide has a molecular weight of 506.61 g/mol, XLogP of 4.45, 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-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is sourced from PubChem (CID 134475221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).