N-[(2R)-2-hydroxy-2,3-diphenylpropyl]-1-oxo-2H-isoquinoline-3-carboxamide

C25H22N2O3 — CID 95783209

IUPACN-[(2R)-2-hydroxy-2,3-diphenylpropyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(NC[C@@](O)(Cc1ccccc1)c1ccccc1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C25H22N2O3/c28-23-21-14-8-7-11-19(21)15-22(27-23)24(29)26-17-25(30,20-12-5-2-6-13-20)16-18-9-3-1-4-10-18/h1-15,30H,16-17H2,(H,26,29)(H,27,28)/t25-/m0/s1
InChIKeyFZZPOMPJWWTIQN-VWLOTQADSA-N
MW398.46 g/mol
LogP3.39
Rot. Bonds6

About N-[(2R)-2-hydroxy-2,3-diphenylpropyl]-1-oxo-2H-isoquinoline-3-carboxamide

N-[(2R)-2-hydroxy-2,3-diphenylpropyl]-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 95783209) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2,3-diphenylpropyl]-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2,3-diphenylpropyl]-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID95783209
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC NameN-[(2R)-2-hydroxy-2,3-diphenylpropyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(NC[C@@](O)(Cc1ccccc1)c1ccccc1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C25H22N2O3/c28-23-21-14-8-7-11-19(21)15-22(27-23)24(29)26-17-25(30,20-12-5-2-6-13-20)16-18-9-3-1-4-10-18/h1-15,30H,16-17H2,(H,26,29)(H,27,28)/t25-/m0/s1
InChIKeyFZZPOMPJWWTIQN-VWLOTQADSA-N
XLogP3.39
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 71985067
N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103770245
N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 24675648
N-(3-benzylsulfonylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 86982130
N-[2-(3-fluorophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 37143352
N-[(2S)-2-hydroxy-2,3-diphenylpropyl]acetamide
CID 95987019
N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115612850
N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103919131
N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 47111155
3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 81064080
1-oxo-N-[(3-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide
CID 56817985
N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 40671457

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2,3-diphenylpropyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-[(2R)-2-hydroxy-2,3-diphenylpropyl]-1-oxo-2H-isoquinoline-3-carboxamide (CID 95783209) is N-[(2R)-2-hydroxy-2,3-diphenylpropyl]-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2,3-diphenylpropyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2,3-diphenylpropyl]-1-oxo-2H-isoquinoline-3-carboxamide is O=C(NC[C@@](O)(Cc1ccccc1)c1ccccc1)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-[(2R)-2-hydroxy-2,3-diphenylpropyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is FZZPOMPJWWTIQN-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22N2O3/c28-23-21-14-8-7-11-19(21)15-22(27-23)24(29)26-17-25(30,20-12-5-2-6-13-20)16-18-9-3-1-4-10-18/h1-15,30H,16-17H2,(H,26,29)(H,27,28)/t25-/m0/s1.
What are the key properties of N-[(2R)-2-hydroxy-2,3-diphenylpropyl]-1-oxo-2H-isoquinoline-3-carboxamide?
N-[(2R)-2-hydroxy-2,3-diphenylpropyl]-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-2,3-diphenylpropyl]-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95783209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).