N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide

C23H23N3O4 — CID 6723291

IUPACN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide
SMILESO=C(N[C@@H](CO)C(=O)N1CCc2ccccc2C1)c1cc(-n2cccc2)ccc1O
InChIInChI=1S/C23H23N3O4/c27-15-20(23(30)26-12-9-16-5-1-2-6-17(16)14-26)24-22(29)19-13-18(7-8-21(19)28)25-10-3-4-11-25/h1-8,10-11,13,20,27-28H,9,12,14-15H2,(H,24,29)/t20-/m0/s1
InChIKeyCGKGNCXEUWRMFK-FQEVSTJZSA-N
MW405.45 g/mol
LogP1.86
Rot. Bonds5

About N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide (PubChem CID 6723291) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide
PubChem CID6723291
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide
SMILESO=C(N[C@@H](CO)C(=O)N1CCc2ccccc2C1)c1cc(-n2cccc2)ccc1O
InChIInChI=1S/C23H23N3O4/c27-15-20(23(30)26-12-9-16-5-1-2-6-17(16)14-26)24-22(29)19-13-18(7-8-21(19)28)25-10-3-4-11-25/h1-8,10-11,13,20,27-28H,9,12,14-15H2,(H,24,29)/t20-/m0/s1
InChIKeyCGKGNCXEUWRMFK-FQEVSTJZSA-N
XLogP1.86
TPSA94.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide
CID 6723297
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide
CID 6724783
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
CID 6723715
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide
CID 3624480
N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-2-hydroxy-3-(trifluoromethyl)benzamide
CID 166398900
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797918
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 7787541
methyl (2R)-3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoate
CID 97237363
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate
CID 55306945
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 2382906
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid
CID 107825907

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide?
The IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide (CID 6723291) is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide is O=C(N[C@@H](CO)C(=O)N1CCc2ccccc2C1)c1cc(-n2cccc2)ccc1O.
What is the InChIKey of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide?
The InChIKey is CGKGNCXEUWRMFK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N3O4/c27-15-20(23(30)26-12-9-16-5-1-2-6-17(16)14-26)24-22(29)19-13-18(7-8-21(19)28)25-10-3-4-11-25/h1-8,10-11,13,20,27-28H,9,12,14-15H2,(H,24,29)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide?
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide has a molecular weight of 405.45 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide is sourced from PubChem (CID 6723291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).