(3,4-dimethoxyphenyl)-[(3S)-3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone

C21H23N3O3 — CID 51137904

IUPAC(3,4-dimethoxyphenyl)-[(3S)-3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CC[C@H](c3nc4ccccc4n3C)C2)cc1OC
InChIInChI=1S/C21H23N3O3/c1-23-17-7-5-4-6-16(17)22-20(23)15-10-11-24(13-15)21(25)14-8-9-18(26-2)19(12-14)27-3/h4-9,12,15H,10-11,13H2,1-3H3/t15-/m0/s1
InChIKeyAACCFBAQOKBPKJ-HNNXBMFYSA-N
MW365.43 g/mol
LogP3.22
Rot. Bonds4

About (3,4-dimethoxyphenyl)-[(3S)-3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone

(3,4-dimethoxyphenyl)-[(3S)-3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 51137904) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[(3S)-3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[(3S)-3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID51137904
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(3,4-dimethoxyphenyl)-[(3S)-3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CC[C@H](c3nc4ccccc4n3C)C2)cc1OC
InChIInChI=1S/C21H23N3O3/c1-23-17-7-5-4-6-16(17)22-20(23)15-10-11-24(13-15)21(25)14-8-9-18(26-2)19(12-14)27-3/h4-9,12,15H,10-11,13H2,1-3H3/t15-/m0/s1
InChIKeyAACCFBAQOKBPKJ-HNNXBMFYSA-N
XLogP3.22
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3,4-dimethoxyphenyl)-[(3S)-3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[(3S)-3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[(3S)-3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone (CID 51137904) is (3,4-dimethoxyphenyl)-[(3S)-3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[(3S)-3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[(3S)-3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone is COc1ccc(C(=O)N2CC[C@H](c3nc4ccccc4n3C)C2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[(3S)-3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is AACCFBAQOKBPKJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-23-17-7-5-4-6-16(17)22-20(23)15-10-11-24(13-15)21(25)14-8-9-18(26-2)19(12-14)27-3/h4-9,12,15H,10-11,13H2,1-3H3/t15-/m0/s1.
What are the key properties of (3,4-dimethoxyphenyl)-[(3S)-3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[(3S)-3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 365.43 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[(3S)-3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 51137904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).