2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one

C21H26N2O4 — CID 135645250

IUPAC2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(C3=NC4CCCCC4N3)=C(O)C2)c(OC)c1
InChIInChI=1S/C21H26N2O4/c1-26-13-7-8-14(19(11-13)27-2)12-9-17(24)20(18(25)10-12)21-22-15-5-3-4-6-16(15)23-21/h7-8,11-12,15-16,24H,3-6,9-10H2,1-2H3,(H,22,23)
InChIKeyKFAORHLZGMJTHF-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.28
Rot. Bonds4

About 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one

2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 135645250) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID135645250
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(C3=NC4CCCCC4N3)=C(O)C2)c(OC)c1
InChIInChI=1S/C21H26N2O4/c1-26-13-7-8-14(19(11-13)27-2)12-9-17(24)20(18(25)10-12)21-22-15-5-3-4-6-16(15)23-21/h7-8,11-12,15-16,24H,3-6,9-10H2,1-2H3,(H,22,23)
InChIKeyKFAORHLZGMJTHF-UHFFFAOYSA-N
XLogP3.28
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

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
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-(1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one
CID 135574548
5-(2,4-dimethoxyphenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione
CID 146459311
(6S)-6-(2,4-dimethoxyphenyl)-1,5,6,7-tetrahydroindazol-4-one
CID 40713699
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-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 135556828
2-(2,4-dimethoxyphenyl)cycloheptan-1-ol
CID 62800812
5-amino-6-(2,4-dimethoxyphenyl)piperidin-2-one
CID 64541230
(6R)-6-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 29101048
3-(2,4-dimethoxyphenyl)cyclopentan-1-amine
CID 64503651
3-(2,4-dimethoxyphenyl)pyrrolidine;hydrochloride
CID 169498250

Frequently Asked Questions

What is the IUPAC name of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one (CID 135645250) is 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one is COc1ccc(C2CC(=O)C(C3=NC4CCCCC4N3)=C(O)C2)c(OC)c1.
What is the InChIKey of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is KFAORHLZGMJTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-26-13-7-8-14(19(11-13)27-2)12-9-17(24)20(18(25)10-12)21-22-15-5-3-4-6-16(15)23-21/h7-8,11-12,15-16,24H,3-6,9-10H2,1-2H3,(H,22,23).
What are the key properties of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one?
2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 370.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-5-(2,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135645250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).