3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1,3-dihydroisoindol-5-yl)benzamide

C30H28N4O3 — CID 134475216

IUPAC3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1,3-dihydroisoindol-5-yl)benzamide
SMILESCN1Cc2ccc(NC(=O)c3cccc([C@@H](CO)NC(=O)c4ccc(-c5ccncc5)cc4)c3)cc2C1
InChIInChI=1S/C30H28N4O3/c1-34-17-25-9-10-27(16-26(25)18-34)32-30(37)24-4-2-3-23(15-24)28(19-35)33-29(36)22-7-5-20(6-8-22)21-11-13-31-14-12-21/h2-16,28,35H,17-19H2,1H3,(H,32,37)(H,33,36)/t28-/m1/s1
InChIKeyKZIOCECEESZIFO-MUUNZHRXSA-N
MW492.58 g/mol
LogP4.41
Rot. Bonds7

About 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1,3-dihydroisoindol-5-yl)benzamide

3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1,3-dihydroisoindol-5-yl)benzamide (PubChem CID 134475216) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1,3-dihydroisoindol-5-yl)benzamide.

Molecular Properties

Compound Name3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1,3-dihydroisoindol-5-yl)benzamide
PubChem CID134475216
Molecular FormulaC30H28N4O3
Molecular Weight492.58 g/mol
Exact Mass492.22
IUPAC Name3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1,3-dihydroisoindol-5-yl)benzamide
SMILESCN1Cc2ccc(NC(=O)c3cccc([C@@H](CO)NC(=O)c4ccc(-c5ccncc5)cc4)c3)cc2C1
InChIInChI=1S/C30H28N4O3/c1-34-17-25-9-10-27(16-26(25)18-34)32-30(37)24-4-2-3-23(15-24)28(19-35)33-29(36)22-7-5-20(6-8-22)21-11-13-31-14-12-21/h2-16,28,35H,17-19H2,1H3,(H,32,37)(H,33,36)/t28-/m1/s1
InChIKeyKZIOCECEESZIFO-MUUNZHRXSA-N
XLogP4.41
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.41
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-1,3-dihydroisoindol-5-yl)benzamide?
The IUPAC name of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1,3-dihydroisoindol-5-yl)benzamide (CID 134475216) is 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1,3-dihydroisoindol-5-yl)benzamide.
What is the SMILES notation for 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1,3-dihydroisoindol-5-yl)benzamide?
The canonical SMILES for 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1,3-dihydroisoindol-5-yl)benzamide is CN1Cc2ccc(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-1,3-dihydroisoindol-5-yl)benzamide?
The InChIKey is KZIOCECEESZIFO-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-34-17-25-9-10-27(16-26(25)18-34)32-30(37)24-4-2-3-23(15-24)28(19-35)33-29(36)22-7-5-20(6-8-22)21-11-13-31-14-12-21/h2-16,28,35H,17-19H2,1H3,(H,32,37)(H,33,36)/t28-/m1/s1.
What are the key properties of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1,3-dihydroisoindol-5-yl)benzamide?
3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(2-methyl-1,3-dihydroisoindol-5-yl)benzamide has a molecular weight of 492.58 g/mol, XLogP of 4.41, 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-1,3-dihydroisoindol-5-yl)benzamide is sourced from PubChem (CID 134475216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).