2,9a-dimethyl-7-oxo-3-[3-(3-oxobutyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

C24H25N3O2 — CID 166794840

IUPAC2,9a-dimethyl-7-oxo-3-[3-(3-oxobutyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCC(=O)CCc1cccc(-n2c(C)nc3c2CCC2CC(=O)C(C#N)=CC32C)c1
InChIInChI=1S/C24H25N3O2/c1-15(28)7-8-17-5-4-6-20(11-17)27-16(2)26-23-21(27)10-9-19-12-22(29)18(14-25)13-24(19,23)3/h4-6,11,13,19H,7-10,12H2,1-3H3
InChIKeyMTYJAIYTLWMTTD-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.95
Rot. Bonds4

About 2,9a-dimethyl-7-oxo-3-[3-(3-oxobutyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

2,9a-dimethyl-7-oxo-3-[3-(3-oxobutyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 166794840) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2,9a-dimethyl-7-oxo-3-[3-(3-oxobutyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name2,9a-dimethyl-7-oxo-3-[3-(3-oxobutyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID166794840
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name2,9a-dimethyl-7-oxo-3-[3-(3-oxobutyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCC(=O)CCc1cccc(-n2c(C)nc3c2CCC2CC(=O)C(C#N)=CC32C)c1
InChIInChI=1S/C24H25N3O2/c1-15(28)7-8-17-5-4-6-20(11-17)27-16(2)26-23-21(27)10-9-19-12-22(29)18(14-25)13-24(19,23)3/h4-6,11,13,19H,7-10,12H2,1-3H3
InChIKeyMTYJAIYTLWMTTD-UHFFFAOYSA-N
XLogP3.95
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,9a-dimethyl-7-oxo-3-[3-(3-oxobutyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of 2,9a-dimethyl-7-oxo-3-[3-(3-oxobutyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 166794840) is 2,9a-dimethyl-7-oxo-3-[3-(3-oxobutyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for 2,9a-dimethyl-7-oxo-3-[3-(3-oxobutyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for 2,9a-dimethyl-7-oxo-3-[3-(3-oxobutyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is CC(=O)CCc1cccc(-n2c(C)nc3c2CCC2CC(=O)C(C#N)=CC32C)c1.
What is the InChIKey of 2,9a-dimethyl-7-oxo-3-[3-(3-oxobutyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is MTYJAIYTLWMTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-15(28)7-8-17-5-4-6-20(11-17)27-16(2)26-23-21(27)10-9-19-12-22(29)18(14-25)13-24(19,23)3/h4-6,11,13,19H,7-10,12H2,1-3H3.
What are the key properties of 2,9a-dimethyl-7-oxo-3-[3-(3-oxobutyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
2,9a-dimethyl-7-oxo-3-[3-(3-oxobutyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 387.48 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9a-dimethyl-7-oxo-3-[3-(3-oxobutyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 166794840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).