9-benzoyl-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile

C28H22N4O — CID 3777104

IUPAC9-benzoyl-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile
SMILESCc1ccc(C2C(C(=O)c3ccccc3)N3c4cccnc4C=CC3C2(C#N)C#N)c(C)c1
InChIInChI=1S/C28H22N4O/c1-18-10-11-21(19(2)15-18)25-26(27(33)20-7-4-3-5-8-20)32-23-9-6-14-31-22(23)12-13-24(32)28(25,16-29)17-30/h3-15,24-26H,1-2H3
InChIKeyWKIDODGXOYHSOE-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.98
Rot. Bonds3

About 9-benzoyl-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile

9-benzoyl-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile (PubChem CID 3777104) has the molecular formula C28H22N4O and a molecular weight of 430.51 g/mol. Its IUPAC name is 9-benzoyl-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile.

Molecular Properties

Compound Name9-benzoyl-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile
PubChem CID3777104
Molecular FormulaC28H22N4O
Molecular Weight430.51 g/mol
Exact Mass430.18
IUPAC Name9-benzoyl-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile
SMILESCc1ccc(C2C(C(=O)c3ccccc3)N3c4cccnc4C=CC3C2(C#N)C#N)c(C)c1
InChIInChI=1S/C28H22N4O/c1-18-10-11-21(19(2)15-18)25-26(27(33)20-7-4-3-5-8-20)32-23-9-6-14-31-22(23)12-13-24(32)28(25,16-29)17-30/h3-15,24-26H,1-2H3
InChIKeyWKIDODGXOYHSOE-UHFFFAOYSA-N
XLogP4.98
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-benzoyl-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile?
The IUPAC name of 9-benzoyl-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile (CID 3777104) is 9-benzoyl-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile.
What is the SMILES notation for 9-benzoyl-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile?
The canonical SMILES for 9-benzoyl-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile is Cc1ccc(C2C(C(=O)c3ccccc3)N3c4cccnc4C=CC3C2(C#N)C#N)c(C)c1.
What is the InChIKey of 9-benzoyl-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile?
The InChIKey is WKIDODGXOYHSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O/c1-18-10-11-21(19(2)15-18)25-26(27(33)20-7-4-3-5-8-20)32-23-9-6-14-31-22(23)12-13-24(32)28(25,16-29)17-30/h3-15,24-26H,1-2H3.
What are the key properties of 9-benzoyl-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile?
9-benzoyl-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile has a molecular weight of 430.51 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzoyl-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile is sourced from PubChem (CID 3777104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).