[(2S)-2-[(2-chlorophenyl)methylcarbamoyl-methylamino]-4-hydroxybutyl] 2-isoquinolin-3-ylacetate

C24H26ClN3O4 — CID 157275661

IUPAC[(2S)-2-[(2-chlorophenyl)methylcarbamoyl-methylamino]-4-hydroxybutyl] 2-isoquinolin-3-ylacetate
SMILESCN(C(=O)NCc1ccccc1Cl)[C@@H](CCO)COC(=O)Cc1cc2ccccc2cn1
InChIInChI=1S/C24H26ClN3O4/c1-28(24(31)27-15-19-8-4-5-9-22(19)25)21(10-11-29)16-32-23(30)13-20-12-17-6-2-3-7-18(17)14-26-20/h2-9,12,14,21,29H,10-11,13,15-16H2,1H3,(H,27,31)/t21-/m0/s1
InChIKeyAZBJLFPCIDITHL-NRFANRHFSA-N
MW455.94 g/mol
LogP3.57
Rot. Bonds9

About [(2S)-2-[(2-chlorophenyl)methylcarbamoyl-methylamino]-4-hydroxybutyl] 2-isoquinolin-3-ylacetate

[(2S)-2-[(2-chlorophenyl)methylcarbamoyl-methylamino]-4-hydroxybutyl] 2-isoquinolin-3-ylacetate (PubChem CID 157275661) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is [(2S)-2-[(2-chlorophenyl)methylcarbamoyl-methylamino]-4-hydroxybutyl] 2-isoquinolin-3-ylacetate.

Molecular Properties

Compound Name[(2S)-2-[(2-chlorophenyl)methylcarbamoyl-methylamino]-4-hydroxybutyl] 2-isoquinolin-3-ylacetate
PubChem CID157275661
Molecular FormulaC24H26ClN3O4
Molecular Weight455.94 g/mol
Exact Mass455.16
IUPAC Name[(2S)-2-[(2-chlorophenyl)methylcarbamoyl-methylamino]-4-hydroxybutyl] 2-isoquinolin-3-ylacetate
SMILESCN(C(=O)NCc1ccccc1Cl)[C@@H](CCO)COC(=O)Cc1cc2ccccc2cn1
InChIInChI=1S/C24H26ClN3O4/c1-28(24(31)27-15-19-8-4-5-9-22(19)25)21(10-11-29)16-32-23(30)13-20-12-17-6-2-3-7-18(17)14-26-20/h2-9,12,14,21,29H,10-11,13,15-16H2,1H3,(H,27,31)/t21-/m0/s1
InChIKeyAZBJLFPCIDITHL-NRFANRHFSA-N
XLogP3.57
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate
CID 76654859
[(2S)-2-[(2-chlorophenyl)methylcarbamoyl-methylamino]-4-methylpentyl] 2-naphthalen-2-ylacetate
CID 152799423
(5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 66622947
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate
CID 173001221
[(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-hydroxy-5-methylhexyl] 2-(6-fluoroisoquinolin-3-yl)acetate
CID 143763589
[(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate
CID 153078575
[(2S,4R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] 3-(6-fluoroisoquinolin-3-yl)propanoate
CID 143763428
[(1S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-1-hydroxypropyl] N-isoquinolin-3-ylcarbamate
CID 140542348
[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate
CID 66622614
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate
CID 66623039
(4S)-4-[(2-chlorophenyl)methylcarbamoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)-6-phenylhexanoic acid
CID 66622950
2-[(2-chlorophenyl)methylcarbamoyl-methylamino]ethyl 2-(5-phenyl-2-pyridinyl)acetate
CID 158851099

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-chlorophenyl)methylcarbamoyl-methylamino]-4-hydroxybutyl] 2-isoquinolin-3-ylacetate?
The IUPAC name of [(2S)-2-[(2-chlorophenyl)methylcarbamoyl-methylamino]-4-hydroxybutyl] 2-isoquinolin-3-ylacetate (CID 157275661) is [(2S)-2-[(2-chlorophenyl)methylcarbamoyl-methylamino]-4-hydroxybutyl] 2-isoquinolin-3-ylacetate.
What is the SMILES notation for [(2S)-2-[(2-chlorophenyl)methylcarbamoyl-methylamino]-4-hydroxybutyl] 2-isoquinolin-3-ylacetate?
The canonical SMILES for [(2S)-2-[(2-chlorophenyl)methylcarbamoyl-methylamino]-4-hydroxybutyl] 2-isoquinolin-3-ylacetate is CN(C(=O)NCc1ccccc1Cl)[C@@H](CCO)COC(=O)Cc1cc2ccccc2cn1.
What is the InChIKey of [(2S)-2-[(2-chlorophenyl)methylcarbamoyl-methylamino]-4-hydroxybutyl] 2-isoquinolin-3-ylacetate?
The InChIKey is AZBJLFPCIDITHL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-28(24(31)27-15-19-8-4-5-9-22(19)25)21(10-11-29)16-32-23(30)13-20-12-17-6-2-3-7-18(17)14-26-20/h2-9,12,14,21,29H,10-11,13,15-16H2,1H3,(H,27,31)/t21-/m0/s1.
What are the key properties of [(2S)-2-[(2-chlorophenyl)methylcarbamoyl-methylamino]-4-hydroxybutyl] 2-isoquinolin-3-ylacetate?
[(2S)-2-[(2-chlorophenyl)methylcarbamoyl-methylamino]-4-hydroxybutyl] 2-isoquinolin-3-ylacetate has a molecular weight of 455.94 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2-chlorophenyl)methylcarbamoyl-methylamino]-4-hydroxybutyl] 2-isoquinolin-3-ylacetate is sourced from PubChem (CID 157275661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).