(3aS,6aS)-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H26N4O2 — CID 50972644

IUPAC(3aS,6aS)-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(C)Cn1c(CN2C[C@@H]3CNC[C@]3(C(=O)O)C2)nc2ccccc21
InChIInChI=1S/C19H26N4O2/c1-13(2)8-23-16-6-4-3-5-15(16)21-17(23)10-22-9-14-7-20-11-19(14,12-22)18(24)25/h3-6,13-14,20H,7-12H2,1-2H3,(H,24,25)/t14-,19-/m0/s1
InChIKeyRODLGOAJRGJCNV-LIRRHRJNSA-N
MW342.44 g/mol
LogP1.80
Rot. Bonds5

About (3aS,6aS)-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50972644) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (3aS,6aS)-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50972644
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(3aS,6aS)-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(C)Cn1c(CN2C[C@@H]3CNC[C@]3(C(=O)O)C2)nc2ccccc21
InChIInChI=1S/C19H26N4O2/c1-13(2)8-23-16-6-4-3-5-15(16)21-17(23)10-22-9-14-7-20-11-19(14,12-22)18(24)25/h3-6,13-14,20H,7-12H2,1-2H3,(H,24,25)/t14-,19-/m0/s1
InChIKeyRODLGOAJRGJCNV-LIRRHRJNSA-N
XLogP1.80
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

4-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 77096772
cyclopropyl-[1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]piperazin-2-yl]methanone
CID 172733388
2-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]benzotriazole
CID 5272036
4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperazine-2-carboxylic acid
CID 56877047
(3S)-1-[1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]piperidin-4-yl]piperidin-3-ol
CID 95135172
2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585
N-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]acetamide
CID 3995612
N-[[1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide
CID 131933136
N-[(1S)-1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]benzamide
CID 5400747
(Z)-N-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970750
[1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
CID 25285461
(3S,3aS,6aR)-N,N-dimethyl-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine;formic acid
CID 163334085

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50972644) is (3aS,6aS)-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CC(C)Cn1c(CN2C[C@@H]3CNC[C@]3(C(=O)O)C2)nc2ccccc21.
What is the InChIKey of (3aS,6aS)-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is RODLGOAJRGJCNV-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-13(2)8-23-16-6-4-3-5-15(16)21-17(23)10-22-9-14-7-20-11-19(14,12-22)18(24)25/h3-6,13-14,20H,7-12H2,1-2H3,(H,24,25)/t14-,19-/m0/s1.
What are the key properties of (3aS,6aS)-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 342.44 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50972644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).