3H-benzimidazol-5-yl-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone

C20H21N3O3 — CID 29364445

IUPAC3H-benzimidazol-5-yl-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C20H21N3O3/c1-25-14-6-8-19(26-2)15(11-14)18-4-3-9-23(18)20(24)13-5-7-16-17(10-13)22-12-21-16/h5-8,10-12,18H,3-4,9H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyMOTLRRUFEXLGLI-SFHVURJKSA-N
MW351.41 g/mol
LogP3.56
Rot. Bonds4

About 3H-benzimidazol-5-yl-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone

3H-benzimidazol-5-yl-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 29364445) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID29364445
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name3H-benzimidazol-5-yl-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C20H21N3O3/c1-25-14-6-8-19(26-2)15(11-14)18-4-3-9-23(18)20(24)13-5-7-16-17(10-13)22-12-21-16/h5-8,10-12,18H,3-4,9H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyMOTLRRUFEXLGLI-SFHVURJKSA-N
XLogP3.56
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 43033960
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 46525291
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(6-pyrazol-1-yl-3-pyridinyl)methanone
CID 55532223
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone
CID 41328131
4-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenoxy]benzamide
CID 56545543
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone
CID 41328133
3H-benzimidazol-5-yl-[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methanone
CID 95629049
tert-butyl N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]carbamate
CID 55388968
N-[3-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 25374945
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 40953818
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 26682208

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone (CID 29364445) is 3H-benzimidazol-5-yl-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone is COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc3nc[nH]c3c2)c1.
What is the InChIKey of 3H-benzimidazol-5-yl-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is MOTLRRUFEXLGLI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-25-14-6-8-19(26-2)15(11-14)18-4-3-9-23(18)20(24)13-5-7-16-17(10-13)22-12-21-16/h5-8,10-12,18H,3-4,9H2,1-2H3,(H,21,22)/t18-/m0/s1.
What are the key properties of 3H-benzimidazol-5-yl-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
3H-benzimidazol-5-yl-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 351.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 29364445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).