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

C30H27N3O3 — CID 71710398

IUPACethyl 9-benzoyl-7-cyano-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7-carboxylate
SMILESCCOC(=O)C1(C#N)C(c2ccc(C)cc2C)C(C(=O)c2ccccc2)N2c3cccnc3C=CC21
InChIInChI=1S/C30H27N3O3/c1-4-36-29(35)30(18-31)25-15-14-23-24(11-8-16-32-23)33(25)27(28(34)21-9-6-5-7-10-21)26(30)22-13-12-19(2)17-20(22)3/h5-17,25-27H,4H2,1-3H3
InChIKeyVCZNNQKWGFMFQI-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.02
Rot. Bonds5

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

ethyl 9-benzoyl-7-cyano-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7-carboxylate (PubChem CID 71710398) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is ethyl 9-benzoyl-7-cyano-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 9-benzoyl-7-cyano-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7-carboxylate
PubChem CID71710398
Molecular FormulaC30H27N3O3
Molecular Weight477.56 g/mol
Exact Mass477.21
IUPAC Nameethyl 9-benzoyl-7-cyano-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7-carboxylate
SMILESCCOC(=O)C1(C#N)C(c2ccc(C)cc2C)C(C(=O)c2ccccc2)N2c3cccnc3C=CC21
InChIInChI=1S/C30H27N3O3/c1-4-36-29(35)30(18-31)25-15-14-23-24(11-8-16-32-23)33(25)27(28(34)21-9-6-5-7-10-21)26(30)22-13-12-19(2)17-20(22)3/h5-17,25-27H,4H2,1-3H3
InChIKeyVCZNNQKWGFMFQI-UHFFFAOYSA-N
XLogP5.02
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 9-benzoyl-7-cyano-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7-carboxylate with MolForge

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Related Compounds

(6aR,8R,9R)-9-(2,4-dimethylbenzoyl)-8-(2-fluorophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile
CID 1938041
9-[(2,4-dimethylphenyl)carbonyl]-8-(2-fluorophenyl)-8,9-dihydropyrrolo[1,2-a][1,5]naphthyridine-7,7(6aH)-dicarbonitrile
CID 3811560
(6aR,8R,9S)-9-(2,4-dimethylbenzoyl)-8-(2-fluorophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile
CID 6356251
(6aR,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(2-fluorophenyl)-8,9-dihydropyrrolo[1,2-a][1,5]naphthyridine-7,7(6aH)-dicarbonitrile
CID 16409971
(6aS,8R,9S)-9-(2,4-dimethylbenzoyl)-8-(2-fluorophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile
CID 92508770
(6aS,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(2-fluorophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile
CID 92508772
ethyl 2-(5,6-dimethyl-3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)propanoate
CID 174500900
(6aR,8R,9R)-9-(2,4-dimethylbenzoyl)-8-(3-nitrophenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile
CID 1886513
(6aR,8S,9S)-9-benzoyl-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile
CID 1894116
9-[(2,4-dimethylphenyl)carbonyl]-8-(3-nitrophenyl)-8,9-dihydropyrrolo[1,2-a][1,5]naphthyridine-7,7(6aH)-dicarbonitrile
CID 3726749
9-benzoyl-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7,7-dicarbonitrile
CID 3777104
(6aR,8S,9S)-9-(2,4-dimethylbenzoyl)-8-(3-nitrophenyl)-8,9-dihydropyrrolo[1,2-a][1,5]naphthyridine-7,7(6aH)-dicarbonitrile
CID 6355278

Frequently Asked Questions

What is the IUPAC name of ethyl 9-benzoyl-7-cyano-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7-carboxylate?
The IUPAC name of ethyl 9-benzoyl-7-cyano-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7-carboxylate (CID 71710398) is ethyl 9-benzoyl-7-cyano-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7-carboxylate.
What is the SMILES notation for ethyl 9-benzoyl-7-cyano-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7-carboxylate?
The canonical SMILES for ethyl 9-benzoyl-7-cyano-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7-carboxylate is CCOC(=O)C1(C#N)C(c2ccc(C)cc2C)C(C(=O)c2ccccc2)N2c3cccnc3C=CC21.
What is the InChIKey of ethyl 9-benzoyl-7-cyano-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7-carboxylate?
The InChIKey is VCZNNQKWGFMFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3/c1-4-36-29(35)30(18-31)25-15-14-23-24(11-8-16-32-23)33(25)27(28(34)21-9-6-5-7-10-21)26(30)22-13-12-19(2)17-20(22)3/h5-17,25-27H,4H2,1-3H3.
What are the key properties of ethyl 9-benzoyl-7-cyano-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7-carboxylate?
ethyl 9-benzoyl-7-cyano-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-benzoyl-7-cyano-8-(2,4-dimethylphenyl)-8,9-dihydro-6aH-pyrrolo[1,2-a][1,5]naphthyridine-7-carboxylate is sourced from PubChem (CID 71710398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).