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

C16H20N2O — CID 124833537

IUPAC(3aS,4aR,8aR)-3a-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
SMILESO=C1CC[C@]2(c3ccccc3)N[C@@H]3CCCC[C@H]3N12
InChIInChI=1S/C16H20N2O/c19-15-10-11-16(12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)18(15)16/h1-3,6-7,13-14,17H,4-5,8-11H2/t13-,14-,16+/m1/s1
InChIKeyQSDUYCSKFAKVPE-FMKPAKJESA-N
MW256.35 g/mol
LogP2.38
Rot. Bonds1

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

(3aS,4aR,8aR)-3a-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one (PubChem CID 124833537) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is (3aS,4aR,8aR)-3a-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(3aS,4aR,8aR)-3a-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
PubChem CID124833537
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name(3aS,4aR,8aR)-3a-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
SMILESO=C1CC[C@]2(c3ccccc3)N[C@@H]3CCCC[C@H]3N12
InChIInChI=1S/C16H20N2O/c19-15-10-11-16(12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)18(15)16/h1-3,6-7,13-14,17H,4-5,8-11H2/t13-,14-,16+/m1/s1
InChIKeyQSDUYCSKFAKVPE-FMKPAKJESA-N
XLogP2.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,4aR,8aR)-3a-phenyl-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,4aS,8aR)-3a-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
CID 41286270
(5aS,9aR)-4b-hydroxy-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one
CID 134863738
4b-(4-chlorophenyl)-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one
CID 500403
(4aS,8aR)-2-methyl-4a-phenyl-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione
CID 22807512
(3S,7aR)-7a-methyl-2,2,3-triphenyl-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 15362456
1-amino-3-ethyl-3-phenylpiperidine-2,6-dione
CID 13052894
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CID 544551
7-(1-phenylcyclohexyl)azepan-2-one
CID 101077852
(7aR)-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,1-k]carbazol-1-one
CID 132551726
(4R,8aR)-4,8a-diphenyl-3,4,7,8-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,6-dione
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Frequently Asked Questions

What is the IUPAC name of (3aS,4aR,8aR)-3a-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
The IUPAC name of (3aS,4aR,8aR)-3a-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one (CID 124833537) is (3aS,4aR,8aR)-3a-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one.
What is the SMILES notation for (3aS,4aR,8aR)-3a-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
The canonical SMILES for (3aS,4aR,8aR)-3a-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one is O=C1CC[C@]2(c3ccccc3)N[C@@H]3CCCC[C@H]3N12.
What is the InChIKey of (3aS,4aR,8aR)-3a-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
The InChIKey is QSDUYCSKFAKVPE-FMKPAKJESA-N. The full InChI is InChI=1S/C16H20N2O/c19-15-10-11-16(12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)18(15)16/h1-3,6-7,13-14,17H,4-5,8-11H2/t13-,14-,16+/m1/s1.
What are the key properties of (3aS,4aR,8aR)-3a-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
(3aS,4aR,8aR)-3a-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one has a molecular weight of 256.35 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4aR,8aR)-3a-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one is sourced from PubChem (CID 124833537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).