[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl] 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate

C22H20ClN3O3 — CID 99807043

IUPAC[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl] 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)O[C@H](C)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H20ClN3O3/c1-13(22-24-18-8-7-16(23)11-19(18)25-22)29-21(28)12-20-17-6-4-3-5-15(17)9-10-26(20)14(2)27/h3-11,13,20H,12H2,1-2H3,(H,24,25)/t13-,20+/m1/s1
InChIKeyCSPYWYYLEDDBQA-XCLFUZPHSA-N
MW409.87 g/mol
LogP4.78
Rot. Bonds4

About [(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl] 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate

[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl] 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate (PubChem CID 99807043) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is [(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl] 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl] 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate
PubChem CID99807043
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl] 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)O[C@H](C)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H20ClN3O3/c1-13(22-24-18-8-7-16(23)11-19(18)25-22)29-21(28)12-20-17-6-4-3-5-15(17)9-10-26(20)14(2)27/h3-11,13,20H,12H2,1-2H3,(H,24,25)/t13-,20+/m1/s1
InChIKeyCSPYWYYLEDDBQA-XCLFUZPHSA-N
XLogP4.78
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl] 3-indol-1-ylpropanoate
CID 99807039
[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl] 3-indol-1-ylpropanoate
CID 99807038
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylacetamide
CID 134053909
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate
CID 55424573
N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-chlorobenzohydrazide
CID 51229364
6-chloro-2-[(1S)-1-(4-methylphenoxy)ethyl]-1H-benzimidazole
CID 51612369
(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethanamine;dihydrochloride
CID 66734805
2-(2-acetyl-1H-isoquinolin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 51229040
1-(1H-benzimidazol-2-yl)ethyl 3,4-dichlorobenzoate
CID 154833747
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)ethanone
CID 26705665
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 17476047

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl] 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate?
The IUPAC name of [(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl] 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate (CID 99807043) is [(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl] 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for [(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl] 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for [(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl] 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate is CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)O[C@H](C)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of [(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl] 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate?
The InChIKey is CSPYWYYLEDDBQA-XCLFUZPHSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-13(22-24-18-8-7-16(23)11-19(18)25-22)29-21(28)12-20-17-6-4-3-5-15(17)9-10-26(20)14(2)27/h3-11,13,20H,12H2,1-2H3,(H,24,25)/t13-,20+/m1/s1.
What are the key properties of [(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl] 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate?
[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl] 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate has a molecular weight of 409.87 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl] 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 99807043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).