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

C20H24N2O2 — CID 136800587

IUPAC2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one
SMILESCc1cccc(C2CC(=O)C(C3=N[C@H]4CCCC[C@@H]4N3)=C(O)C2)c1
InChIInChI=1S/C20H24N2O2/c1-12-5-4-6-13(9-12)14-10-17(23)19(18(24)11-14)20-21-15-7-2-3-8-16(15)22-20/h4-6,9,14-16,23H,2-3,7-8,10-11H2,1H3,(H,21,22)/t14?,15-,16-/m0/s1
InChIKeyHPBMKKITDILPTJ-YVZMLIKISA-N
MW324.42 g/mol
LogP3.57
Rot. Bonds2

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

2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one (PubChem CID 136800587) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(3-methylphenyl)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-(3-methylphenyl)cyclohex-2-en-1-one
PubChem CID136800587
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one
SMILESCc1cccc(C2CC(=O)C(C3=N[C@H]4CCCC[C@@H]4N3)=C(O)C2)c1
InChIInChI=1S/C20H24N2O2/c1-12-5-4-6-13(9-12)14-10-17(23)19(18(24)11-14)20-21-15-7-2-3-8-16(15)22-20/h4-6,9,14-16,23H,2-3,7-8,10-11H2,1H3,(H,21,22)/t14?,15-,16-/m0/s1
InChIKeyHPBMKKITDILPTJ-YVZMLIKISA-N
XLogP3.57
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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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-(3-methylphenyl)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-(3-methylphenyl)cyclohex-2-en-1-one (CID 136800587) is 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(3-methylphenyl)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-(3-methylphenyl)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-(3-methylphenyl)cyclohex-2-en-1-one is Cc1cccc(C2CC(=O)C(C3=N[C@H]4CCCC[C@@H]4N3)=C(O)C2)c1.
What is the InChIKey of 2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one?
The InChIKey is HPBMKKITDILPTJ-YVZMLIKISA-N. The full InChI is InChI=1S/C20H24N2O2/c1-12-5-4-6-13(9-12)14-10-17(23)19(18(24)11-14)20-21-15-7-2-3-8-16(15)22-20/h4-6,9,14-16,23H,2-3,7-8,10-11H2,1H3,(H,21,22)/t14?,15-,16-/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-(3-methylphenyl)cyclohex-2-en-1-one?
2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one has a molecular weight of 324.42 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 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-(3-methylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 136800587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).