(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-2-ol

C20H26N4O — CID 94174900

IUPAC(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-2-ol
SMILESCc1cc2ncn(C[C@@H](O)CN3CCC[C@@H]3c3ccc[nH]3)c2cc1C
InChIInChI=1S/C20H26N4O/c1-14-9-18-20(10-15(14)2)24(13-22-18)12-16(25)11-23-8-4-6-19(23)17-5-3-7-21-17/h3,5,7,9-10,13,16,19,21,25H,4,6,8,11-12H2,1-2H3/t16-,19+/m0/s1
InChIKeyBQCZRXKJZZQRRZ-QFBILLFUSA-N
MW338.46 g/mol
LogP3.18
Rot. Bonds5

About (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-2-ol

(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-2-ol (PubChem CID 94174900) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-2-ol
PubChem CID94174900
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-2-ol
SMILESCc1cc2ncn(C[C@@H](O)CN3CCC[C@@H]3c3ccc[nH]3)c2cc1C
InChIInChI=1S/C20H26N4O/c1-14-9-18-20(10-15(14)2)24(13-22-18)12-16(25)11-23-8-4-6-19(23)17-5-3-7-21-17/h3,5,7,9-10,13,16,19,21,25H,4,6,8,11-12H2,1-2H3/t16-,19+/m0/s1
InChIKeyBQCZRXKJZZQRRZ-QFBILLFUSA-N
XLogP3.18
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-2-ol (CID 94174900) is (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-2-ol is Cc1cc2ncn(C[C@@H](O)CN3CCC[C@@H]3c3ccc[nH]3)c2cc1C.
What is the InChIKey of (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-2-ol?
The InChIKey is BQCZRXKJZZQRRZ-QFBILLFUSA-N. The full InChI is InChI=1S/C20H26N4O/c1-14-9-18-20(10-15(14)2)24(13-22-18)12-16(25)11-23-8-4-6-19(23)17-5-3-7-21-17/h3,5,7,9-10,13,16,19,21,25H,4,6,8,11-12H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-2-ol?
(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 338.46 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 94174900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).