2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one

C20H24N2O3 — CID 136800596

IUPAC2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccccc1C1CC(=O)C(C2=N[C@H]3CCCC[C@@H]3N2)=C(O)C1
InChIInChI=1S/C20H24N2O3/c1-25-18-9-5-2-6-13(18)12-10-16(23)19(17(24)11-12)20-21-14-7-3-4-8-15(14)22-20/h2,5-6,9,12,14-15,23H,3-4,7-8,10-11H2,1H3,(H,21,22)/t12?,14-,15-/m0/s1
InChIKeyDASBLCAZRVLZMQ-ZRNAQANOSA-N
MW340.42 g/mol
LogP3.27
Rot. Bonds3

About 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one

2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 136800596) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID136800596
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccccc1C1CC(=O)C(C2=N[C@H]3CCCC[C@@H]3N2)=C(O)C1
InChIInChI=1S/C20H24N2O3/c1-25-18-9-5-2-6-13(18)12-10-16(23)19(17(24)11-12)20-21-14-7-3-4-8-15(14)22-20/h2,5-6,9,12,14-15,23H,3-4,7-8,10-11H2,1H3,(H,21,22)/t12?,14-,15-/m0/s1
InChIKeyDASBLCAZRVLZMQ-ZRNAQANOSA-N
XLogP3.27
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-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

2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one
CID 135645250
2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one
CID 136800587
2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 137083423
2-(1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one
CID 135574548
(5R)-2-bromo-5-(2-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 97033841
1-cyclopropyl-2-methoxybenzene;ethane
CID 144769798
2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 135556828
6-(4-hydroxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063745
(4R)-4-(2-methoxyphenyl)pyrrolidin-2-one
CID 15895393
(4R)-4-(2-methoxyphenyl)oxan-2-one
CID 102162609
2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine
CID 115065727
9-(2-methoxyphenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6499244

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one (CID 136800596) is 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one is COc1ccccc1C1CC(=O)C(C2=N[C@H]3CCCC[C@@H]3N2)=C(O)C1.
What is the InChIKey of 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is DASBLCAZRVLZMQ-ZRNAQANOSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-25-18-9-5-2-6-13(18)12-10-16(23)19(17(24)11-12)20-21-14-7-3-4-8-15(14)22-20/h2,5-6,9,12,14-15,23H,3-4,7-8,10-11H2,1H3,(H,21,22)/t12?,14-,15-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one?
2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 340.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 136800596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).