4-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one

C22H20N4O2 — CID 75490065

IUPAC4-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one
SMILESCn1c([C@@H]2CCCN2C(=O)c2c[nH]c(=O)c3ccccc23)nc2ccccc21
InChIInChI=1S/C22H20N4O2/c1-25-18-10-5-4-9-17(18)24-20(25)19-11-6-12-26(19)22(28)16-13-23-21(27)15-8-3-2-7-14(15)16/h2-5,7-10,13,19H,6,11-12H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeyHQUWQLWNEPJKOG-IBGZPJMESA-N
MW372.43 g/mol
LogP3.39
Rot. Bonds2

About 4-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one

4-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one (PubChem CID 75490065) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one
PubChem CID75490065
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name4-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one
SMILESCn1c([C@@H]2CCCN2C(=O)c2c[nH]c(=O)c3ccccc23)nc2ccccc21
InChIInChI=1S/C22H20N4O2/c1-25-18-10-5-4-9-17(18)24-20(25)19-11-6-12-26(19)22(28)16-13-23-21(27)15-8-3-2-7-14(15)16/h2-5,7-10,13,19H,6,11-12H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeyHQUWQLWNEPJKOG-IBGZPJMESA-N
XLogP3.39
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 42536555
[(2R)-2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 94640308
[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-(4-propylpyrimidin-5-yl)methanone
CID 126445492
furan-2-yl-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91822619
3-[2-[2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 56821041
[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 96579442
3-methyl-5-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 126950447
(2S)-N-benzyl-2-(1-methylbenzimidazol-2-yl)piperidine-1-carboxamide
CID 51966220
(4-cyclopropyl-1,3-oxazol-5-yl)-[2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 139001864
3-methyl-2-[1-(1-methyltriazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126949236
[(1S,2R)-2-ethoxycyclopropyl]-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 124808785
methyl 2,4-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 71937675

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one?
The IUPAC name of 4-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one (CID 75490065) is 4-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one is Cn1c([C@@H]2CCCN2C(=O)c2c[nH]c(=O)c3ccccc23)nc2ccccc21.
What is the InChIKey of 4-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one?
The InChIKey is HQUWQLWNEPJKOG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20N4O2/c1-25-18-10-5-4-9-17(18)24-20(25)19-11-6-12-26(19)22(28)16-13-23-21(27)15-8-3-2-7-14(15)16/h2-5,7-10,13,19H,6,11-12H2,1H3,(H,23,27)/t19-/m0/s1.
What are the key properties of 4-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one?
4-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one has a molecular weight of 372.43 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 75490065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).