(3aS,6aS)-5-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one

C19H26N4O — CID 146043766

IUPAC(3aS,6aS)-5-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESCC(C)CCn1c(CN2C[C@@H]3CC(=O)N[C@@H]3C2)nc2ccccc21
InChIInChI=1S/C19H26N4O/c1-13(2)7-8-23-17-6-4-3-5-15(17)20-18(23)12-22-10-14-9-19(24)21-16(14)11-22/h3-6,13-14,16H,7-12H2,1-2H3,(H,21,24)/t14-,16+/m0/s1
InChIKeyGMAKHKZCDHTAPV-GOEBONIOSA-N
MW326.44 g/mol
LogP2.40
Rot. Bonds5

About (3aS,6aS)-5-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one

(3aS,6aS)-5-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (PubChem CID 146043766) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is (3aS,6aS)-5-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.

Molecular Properties

Compound Name(3aS,6aS)-5-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
PubChem CID146043766
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name(3aS,6aS)-5-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESCC(C)CCn1c(CN2C[C@@H]3CC(=O)N[C@@H]3C2)nc2ccccc21
InChIInChI=1S/C19H26N4O/c1-13(2)7-8-23-17-6-4-3-5-15(17)20-18(23)12-22-10-14-9-19(24)21-16(14)11-22/h3-6,13-14,16H,7-12H2,1-2H3,(H,21,24)/t14-,16+/m0/s1
InChIKeyGMAKHKZCDHTAPV-GOEBONIOSA-N
XLogP2.40
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-5-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one with MolForge

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Related Compounds

4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperazine-2-carboxylic acid
CID 56877047
2-[2-[(3,5-dimethylpiperidin-1-yl)methyl]benzimidazol-1-yl]ethanamine
CID 82310578
(4R)-1-methyl-4-[1-(3-methylbutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40634253
N,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide
CID 11396573
methyl (2S,4R)-4-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperidine-2-carboxylate
CID 133120167
6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 15956454
2-[(4-methylpiperidin-1-yl)methyl]-1-propylbenzimidazole
CID 6491176
1-[(1-propylbenzimidazol-2-yl)methyl]pyrrolidin-3-amine
CID 79753236
1-ethyl-4-[1-(3-methylbutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17002382
methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551558
4-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 77096772
N-benzyl-2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxo-3H-indol-3-yl]acetamide
CID 23517197

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The IUPAC name of (3aS,6aS)-5-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (CID 146043766) is (3aS,6aS)-5-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.
What is the SMILES notation for (3aS,6aS)-5-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The canonical SMILES for (3aS,6aS)-5-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is CC(C)CCn1c(CN2C[C@@H]3CC(=O)N[C@@H]3C2)nc2ccccc21.
What is the InChIKey of (3aS,6aS)-5-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The InChIKey is GMAKHKZCDHTAPV-GOEBONIOSA-N. The full InChI is InChI=1S/C19H26N4O/c1-13(2)7-8-23-17-6-4-3-5-15(17)20-18(23)12-22-10-14-9-19(24)21-16(14)11-22/h3-6,13-14,16H,7-12H2,1-2H3,(H,21,24)/t14-,16+/m0/s1.
What are the key properties of (3aS,6aS)-5-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
(3aS,6aS)-5-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one has a molecular weight of 326.44 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is sourced from PubChem (CID 146043766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).