(3,3-diethylpyrrolidin-1-yl)-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazol-5-yl]methanone

C21H30N4O2 — CID 72869622

IUPAC(3,3-diethylpyrrolidin-1-yl)-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazol-5-yl]methanone
SMILESCCC1(CC)CCN(C(=O)c2ccc3c(c2)nc(N2CC[C@H](O)C2)n3C)C1
InChIInChI=1S/C21H30N4O2/c1-4-21(5-2)9-11-25(14-21)19(27)15-6-7-18-17(12-15)22-20(23(18)3)24-10-8-16(26)13-24/h6-7,12,16,26H,4-5,8-11,13-14H2,1-3H3/t16-/m0/s1
InChIKeyVSLFLSPPWYMNML-INIZCTEOSA-N
MW370.50 g/mol
LogP2.80
Rot. Bonds4

About (3,3-diethylpyrrolidin-1-yl)-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazol-5-yl]methanone

(3,3-diethylpyrrolidin-1-yl)-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazol-5-yl]methanone (PubChem CID 72869622) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (3,3-diethylpyrrolidin-1-yl)-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name(3,3-diethylpyrrolidin-1-yl)-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazol-5-yl]methanone
PubChem CID72869622
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name(3,3-diethylpyrrolidin-1-yl)-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazol-5-yl]methanone
SMILESCCC1(CC)CCN(C(=O)c2ccc3c(c2)nc(N2CC[C@H](O)C2)n3C)C1
InChIInChI=1S/C21H30N4O2/c1-4-21(5-2)9-11-25(14-21)19(27)15-6-7-18-17(12-15)22-20(23(18)3)24-10-8-16(26)13-24/h6-7,12,16,26H,4-5,8-11,13-14H2,1-3H3/t16-/m0/s1
InChIKeyVSLFLSPPWYMNML-INIZCTEOSA-N
XLogP2.80
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 72939524
N-ethyl-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide
CID 72839994
N-(2-ethylsulfanylethyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide
CID 72900046
[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 136581636
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2-methylsulfonylethyl)benzimidazole-5-carboxamide
CID 72940357
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(thian-4-yl)benzimidazole-5-carboxamide
CID 72930074
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(1-propylimidazol-2-yl)methyl]benzimidazole-5-carboxamide
CID 72906682
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(pyrazolidin-3-ylmethyl)benzimidazole-5-carboxamide
CID 134080884
2-[(3S,4S)-3-carboxy-4-hydroxy-3-propylpiperidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid
CID 135090319
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]benzimidazole-5-carboxamide
CID 72892162
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(triazol-1-yl)propyl]benzimidazole-5-carboxamide
CID 72881756
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-1-methylbenzimidazole-5-carboxamide
CID 91793735

Frequently Asked Questions

What is the IUPAC name of (3,3-diethylpyrrolidin-1-yl)-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of (3,3-diethylpyrrolidin-1-yl)-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazol-5-yl]methanone (CID 72869622) is (3,3-diethylpyrrolidin-1-yl)-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for (3,3-diethylpyrrolidin-1-yl)-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for (3,3-diethylpyrrolidin-1-yl)-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazol-5-yl]methanone is CCC1(CC)CCN(C(=O)c2ccc3c(c2)nc(N2CC[C@H](O)C2)n3C)C1.
What is the InChIKey of (3,3-diethylpyrrolidin-1-yl)-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is VSLFLSPPWYMNML-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-4-21(5-2)9-11-25(14-21)19(27)15-6-7-18-17(12-15)22-20(23(18)3)24-10-8-16(26)13-24/h6-7,12,16,26H,4-5,8-11,13-14H2,1-3H3/t16-/m0/s1.
What are the key properties of (3,3-diethylpyrrolidin-1-yl)-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazol-5-yl]methanone?
(3,3-diethylpyrrolidin-1-yl)-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 370.50 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-diethylpyrrolidin-1-yl)-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 72869622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).