3-[(3R)-3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one

C22H20N4O2 — CID 51649138

IUPAC3-[(3R)-3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
SMILESO=C(c1cc2ccccc2c(=O)[nH]1)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C22H20N4O2/c27-21-16-8-2-1-6-14(16)12-19(25-21)22(28)26-11-5-7-15(13-26)20-23-17-9-3-4-10-18(17)24-20/h1-4,6,8-10,12,15H,5,7,11,13H2,(H,23,24)(H,25,27)/t15-/m1/s1
InChIKeyQYLNFIHQFFOVKD-OAHLLOKOSA-N
MW372.43 g/mol
LogP3.42
Rot. Bonds2

About 3-[(3R)-3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one

3-[(3R)-3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one (PubChem CID 51649138) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-[(3R)-3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(3R)-3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
PubChem CID51649138
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name3-[(3R)-3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
SMILESO=C(c1cc2ccccc2c(=O)[nH]1)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C22H20N4O2/c27-21-16-8-2-1-6-14(16)12-19(25-21)22(28)26-11-5-7-15(13-26)20-23-17-9-3-4-10-18(17)24-20/h1-4,6,8-10,12,15H,5,7,11,13H2,(H,23,24)(H,25,27)/t15-/m1/s1
InChIKeyQYLNFIHQFFOVKD-OAHLLOKOSA-N
XLogP3.42
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 24675834
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 70722462
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 46509091
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 55483800
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 56819188
5-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-3-chloro-1H-pyridin-2-one
CID 56908564
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-phenylphenyl)methanone
CID 58494516
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 25352744
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 42932421
1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 94811323
3-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 95309669
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
CID 55497026

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(3R)-3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one (CID 51649138) is 3-[(3R)-3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(3R)-3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(3R)-3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one is O=C(c1cc2ccccc2c(=O)[nH]1)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1.
What is the InChIKey of 3-[(3R)-3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one?
The InChIKey is QYLNFIHQFFOVKD-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20N4O2/c27-21-16-8-2-1-6-14(16)12-19(25-21)22(28)26-11-5-7-15(13-26)20-23-17-9-3-4-10-18(17)24-20/h1-4,6,8-10,12,15H,5,7,11,13H2,(H,23,24)(H,25,27)/t15-/m1/s1.
What are the key properties of 3-[(3R)-3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one?
3-[(3R)-3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one has a molecular weight of 372.43 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 51649138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).