(3aS,4aS,8aR)-3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one

C13H22N2O — CID 41286270

IUPAC(3aS,4aS,8aR)-3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
SMILESCCC[C@@]12CCC(=O)N1[C@@H]1CCCC[C@@H]1N2
InChIInChI=1S/C13H22N2O/c1-2-8-13-9-7-12(16)15(13)11-6-4-3-5-10(11)14-13/h10-11,14H,2-9H2,1H3/t10-,11+,13-/m0/s1
InChIKeyHFBNSQOMCGXKBX-LOWVWBTDSA-N
MW222.33 g/mol
LogP2.02
Rot. Bonds2

About (3aS,4aS,8aR)-3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one

(3aS,4aS,8aR)-3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one (PubChem CID 41286270) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is (3aS,4aS,8aR)-3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(3aS,4aS,8aR)-3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
PubChem CID41286270
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name(3aS,4aS,8aR)-3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
SMILESCCC[C@@]12CCC(=O)N1[C@@H]1CCCC[C@@H]1N2
InChIInChI=1S/C13H22N2O/c1-2-8-13-9-7-12(16)15(13)11-6-4-3-5-10(11)14-13/h10-11,14H,2-9H2,1H3/t10-,11+,13-/m0/s1
InChIKeyHFBNSQOMCGXKBX-LOWVWBTDSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,4aS,8aR)-3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one with MolForge

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Related Compounds

(3aR,4aR,8aR)-3a-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
CID 72942213
(3aS,4aR,8aR)-3a-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
CID 124833537
(3aS)-3a-propyl-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
CID 41286244
7-ethyl-oxacycloheptadecane-2,17-dione
CID 151850633
(1R,6R,9S)-6-methyl-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one
CID 11805938
(4aR,8aS)-3-hexyl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 12886761
5-ethyl-6-(2-methylcyclohexyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83237288
5-ethyl-6-(2-methylcycloheptyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83258447
(4aR,8aR)-3a-(difluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]benzimidazole-1-carbaldehyde
CID 174579884
(4aS,8aR)-1-ethyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxylic acid
CID 129493702
6-(2-methoxycyclopentyl)-5-propyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83251733
5-cyclohexyl-5-propyl-1,3-diazinane-2,4,6-trione
CID 121408698

Frequently Asked Questions

What is the IUPAC name of (3aS,4aS,8aR)-3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
The IUPAC name of (3aS,4aS,8aR)-3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one (CID 41286270) is (3aS,4aS,8aR)-3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one.
What is the SMILES notation for (3aS,4aS,8aR)-3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
The canonical SMILES for (3aS,4aS,8aR)-3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one is CCC[C@@]12CCC(=O)N1[C@@H]1CCCC[C@@H]1N2.
What is the InChIKey of (3aS,4aS,8aR)-3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
The InChIKey is HFBNSQOMCGXKBX-LOWVWBTDSA-N. The full InChI is InChI=1S/C13H22N2O/c1-2-8-13-9-7-12(16)15(13)11-6-4-3-5-10(11)14-13/h10-11,14H,2-9H2,1H3/t10-,11+,13-/m0/s1.
What are the key properties of (3aS,4aS,8aR)-3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
(3aS,4aS,8aR)-3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one has a molecular weight of 222.33 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4aS,8aR)-3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one is sourced from PubChem (CID 41286270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).