isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

C22H20N4O — CID 60612000

IUPACisoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc2nc(C3CCCN3C(=O)c3nccc4ccccc34)[nH]c2c1
InChIInChI=1S/C22H20N4O/c1-14-8-9-17-18(13-14)25-21(24-17)19-7-4-12-26(19)22(27)20-16-6-3-2-5-15(16)10-11-23-20/h2-3,5-6,8-11,13,19H,4,7,12H2,1H3,(H,24,25)
InChIKeyCCDXOFRSWGIZOT-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.40
Rot. Bonds2

About isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 60612000) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Nameisoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID60612000
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Nameisoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc2nc(C3CCCN3C(=O)c3nccc4ccccc34)[nH]c2c1
InChIInChI=1S/C22H20N4O/c1-14-8-9-17-18(13-14)25-21(24-17)19-7-4-12-26(19)22(27)20-16-6-3-2-5-15(16)10-11-23-20/h2-3,5-6,8-11,13,19H,4,7,12H2,1H3,(H,24,25)
InChIKeyCCDXOFRSWGIZOT-UHFFFAOYSA-N
XLogP4.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
CID 94876669
[2-(1H-imidazol-2-yl)phenyl]-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 95897284
1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 48997075
[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 124614174
1-(furan-2-yl)-2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethane-1,2-dione
CID 99996532
[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 70710523
2-cyclopropyl-5-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
CID 56885278
cis-(1S,3R)-2,2-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 122065924
2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 95871688
3-ethoxy-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 70753192
5-acetyl-6-methyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 56881866
2-[[3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile
CID 60604668

Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (CID 60612000) is isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is Cc1ccc2nc(C3CCCN3C(=O)c3nccc4ccccc34)[nH]c2c1.
What is the InChIKey of isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is CCDXOFRSWGIZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O/c1-14-8-9-17-18(13-14)25-21(24-17)19-7-4-12-26(19)22(27)20-16-6-3-2-5-15(16)10-11-23-20/h2-3,5-6,8-11,13,19H,4,7,12H2,1H3,(H,24,25).
What are the key properties of isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 356.43 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 60612000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).