3-(1H-benzimidazol-2-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

C19H26N4O2 — CID 125008568

IUPAC3-(1H-benzimidazol-2-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2[nH]1)N1CC[C@](O)(CN2CCCC2)C1
InChIInChI=1S/C19H26N4O2/c24-18(8-7-17-20-15-5-1-2-6-16(15)21-17)23-12-9-19(25,14-23)13-22-10-3-4-11-22/h1-2,5-6,25H,3-4,7-14H2,(H,20,21)/t19-/m0/s1
InChIKeyUVXVEHBCQDHGFM-IBGZPJMESA-N
MW342.44 g/mol
LogP1.55
Rot. Bonds5

About 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

3-(1H-benzimidazol-2-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 125008568) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID125008568
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name3-(1H-benzimidazol-2-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2[nH]1)N1CC[C@](O)(CN2CCCC2)C1
InChIInChI=1S/C19H26N4O2/c24-18(8-7-17-20-15-5-1-2-6-16(15)21-17)23-12-9-19(25,14-23)13-22-10-3-4-11-22/h1-2,5-6,25H,3-4,7-14H2,(H,20,21)/t19-/m0/s1
InChIKeyUVXVEHBCQDHGFM-IBGZPJMESA-N
XLogP1.55
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
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(5R)-9-[3-(1H-benzimidazol-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95720370
(5S)-9-[3-(1H-benzimidazol-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
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1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-3-(1H-benzimidazol-2-yl)propan-1-one
CID 135108100
8-[3-(1H-benzimidazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72849590
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
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1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one
CID 125022823
3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]propan-1-one
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1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-benzimidazol-2-yl)propan-1-one
CID 133132086

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one (CID 125008568) is 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one is O=C(CCc1nc2ccccc2[nH]1)N1CC[C@](O)(CN2CCCC2)C1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is UVXVEHBCQDHGFM-IBGZPJMESA-N. The full InChI is InChI=1S/C19H26N4O2/c24-18(8-7-17-20-15-5-1-2-6-16(15)21-17)23-12-9-19(25,14-23)13-22-10-3-4-11-22/h1-2,5-6,25H,3-4,7-14H2,(H,20,21)/t19-/m0/s1.
What are the key properties of 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
3-(1H-benzimidazol-2-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 342.44 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 125008568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).