2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(pyrazolidin-3-ylmethyl)benzimidazole-5-carboxamide

C18H26N6O2 — CID 134080884

IUPAC2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(pyrazolidin-3-ylmethyl)benzimidazole-5-carboxamide
SMILESCN(CC1CCNN1)C(=O)c1ccc2c(c1)nc(N1CC[C@H](O)C1)n2C
InChIInChI=1S/C18H26N6O2/c1-22(10-13-5-7-19-21-13)17(26)12-3-4-16-15(9-12)20-18(23(16)2)24-8-6-14(25)11-24/h3-4,9,13-14,19,21,25H,5-8,10-11H2,1-2H3/t13?,14-/m0/s1
InChIKeyVVYKJGRMVMFUHW-KZUDCZAMSA-N
MW358.45 g/mol
LogP0.08
Rot. Bonds4

About 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(pyrazolidin-3-ylmethyl)benzimidazole-5-carboxamide

2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(pyrazolidin-3-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 134080884) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(pyrazolidin-3-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(pyrazolidin-3-ylmethyl)benzimidazole-5-carboxamide
PubChem CID134080884
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(pyrazolidin-3-ylmethyl)benzimidazole-5-carboxamide
SMILESCN(CC1CCNN1)C(=O)c1ccc2c(c1)nc(N1CC[C@H](O)C1)n2C
InChIInChI=1S/C18H26N6O2/c1-22(10-13-5-7-19-21-13)17(26)12-3-4-16-15(9-12)20-18(23(16)2)24-8-6-14(25)11-24/h3-4,9,13-14,19,21,25H,5-8,10-11H2,1-2H3/t13?,14-/m0/s1
InChIKeyVVYKJGRMVMFUHW-KZUDCZAMSA-N
XLogP0.08
TPSA85.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(thian-4-yl)benzimidazole-5-carboxamide
CID 72930074
N-ethyl-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide
CID 72839994
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 72939524
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2-methylsulfonylethyl)benzimidazole-5-carboxamide
CID 72940357
N-(2-ethylsulfanylethyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide
CID 72900046
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-1-methylbenzimidazole-5-carboxamide
CID 91793735
(3,3-diethylpyrrolidin-1-yl)-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazol-5-yl]methanone
CID 72869622
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]-1-methyl-N-[(1-propylimidazol-2-yl)methyl]benzimidazole-5-carboxamide
CID 72906682
2-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid
CID 134704013
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N,1-dimethyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 97205808

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(pyrazolidin-3-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(pyrazolidin-3-ylmethyl)benzimidazole-5-carboxamide (CID 134080884) is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(pyrazolidin-3-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(pyrazolidin-3-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(pyrazolidin-3-ylmethyl)benzimidazole-5-carboxamide is CN(CC1CCNN1)C(=O)c1ccc2c(c1)nc(N1CC[C@H](O)C1)n2C.
What is the InChIKey of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(pyrazolidin-3-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is VVYKJGRMVMFUHW-KZUDCZAMSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-22(10-13-5-7-19-21-13)17(26)12-3-4-16-15(9-12)20-18(23(16)2)24-8-6-14(25)11-24/h3-4,9,13-14,19,21,25H,5-8,10-11H2,1-2H3/t13?,14-/m0/s1.
What are the key properties of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(pyrazolidin-3-ylmethyl)benzimidazole-5-carboxamide?
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(pyrazolidin-3-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 358.45 g/mol, XLogP of 0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(pyrazolidin-3-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 134080884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).