(5aS,9aR)-4b-hydroxy-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one

C14H16N2O2 — CID 134863738

IUPAC(5aS,9aR)-4b-hydroxy-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one
SMILESO=C1c2ccccc2C2(O)N[C@H]3CCCC[C@H]3N12
InChIInChI=1S/C14H16N2O2/c17-13-9-5-1-2-6-10(9)14(18)15-11-7-3-4-8-12(11)16(13)14/h1-2,5-6,11-12,15,18H,3-4,7-8H2/t11-,12+,14?/m0/s1
InChIKeyLTMMXJKHHKBJOS-KTYPHDMWSA-N
MW244.29 g/mol
LogP1.16
Rot. Bonds

About (5aS,9aR)-4b-hydroxy-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one

(5aS,9aR)-4b-hydroxy-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one (PubChem CID 134863738) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (5aS,9aR)-4b-hydroxy-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one.

Molecular Properties

Compound Name(5aS,9aR)-4b-hydroxy-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one
PubChem CID134863738
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(5aS,9aR)-4b-hydroxy-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one
SMILESO=C1c2ccccc2C2(O)N[C@H]3CCCC[C@H]3N12
InChIInChI=1S/C14H16N2O2/c17-13-9-5-1-2-6-10(9)14(18)15-11-7-3-4-8-12(11)16(13)14/h1-2,5-6,11-12,15,18H,3-4,7-8H2/t11-,12+,14?/m0/s1
InChIKeyLTMMXJKHHKBJOS-KTYPHDMWSA-N
XLogP1.16
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5aS,9aR)-4b-hydroxy-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4b-(4-chlorophenyl)-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one
CID 500403
19-hydroxy-18-(2-hydroxy-5-iodophenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione
CID 71769119
(3R)-2-cyclohexyl-3-hydroxy-3-(1H-imidazol-2-yl)isoindol-1-one
CID 869245
(2S,7S,18R,19S)-19-hydroxy-18-(2-hydroxy-5-methylphenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione
CID 71771003
(3aS,4aR,8aR)-3a-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
CID 124833537
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
3-hydroxy-2-(4-methylcyclohexyl)-3-phenylisoindol-1-one
CID 5305502
methyl (3S,9bR)-9b-hydroxy-2,2-dimethyl-5-oxo-1,3-dihydropyrrolo[2,1-a]isoindole-3-carboxylate
CID 15147421
(4bR,5aS,9aR,10aS)-4b,10a-dihydroxy-5,10-dimethoxy-5a,6,7,8,9,9a-hexahydroindeno[1,2-b]quinoxalin-11-one
CID 7263915
(3S)-3'-cyclohexylspiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione
CID 704651
11b-hydroxy-1,3,4,5-tetrahydro-[1,4]selenazepino[3,4-a]isoindol-7-one
CID 156612535
6-(1-hydroxy-3-oxo-2-piperidin-4-ylisoindol-1-yl)-4H-1,4-benzoxazin-3-one
CID 67045141

Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-4b-hydroxy-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one?
The IUPAC name of (5aS,9aR)-4b-hydroxy-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one (CID 134863738) is (5aS,9aR)-4b-hydroxy-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one.
What is the SMILES notation for (5aS,9aR)-4b-hydroxy-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one?
The canonical SMILES for (5aS,9aR)-4b-hydroxy-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one is O=C1c2ccccc2C2(O)N[C@H]3CCCC[C@H]3N12.
What is the InChIKey of (5aS,9aR)-4b-hydroxy-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one?
The InChIKey is LTMMXJKHHKBJOS-KTYPHDMWSA-N. The full InChI is InChI=1S/C14H16N2O2/c17-13-9-5-1-2-6-10(9)14(18)15-11-7-3-4-8-12(11)16(13)14/h1-2,5-6,11-12,15,18H,3-4,7-8H2/t11-,12+,14?/m0/s1.
What are the key properties of (5aS,9aR)-4b-hydroxy-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one?
(5aS,9aR)-4b-hydroxy-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one has a molecular weight of 244.29 g/mol, XLogP of 1.16, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-4b-hydroxy-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one is sourced from PubChem (CID 134863738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).