(1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C28H21N3O — CID 26916184

About (1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

(1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 26916184) has the molecular formula C28H21N3O and a molecular weight of 415.50 g/mol. Its IUPAC name is (1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

• Compound Name: (1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
• PubChem CID: 26916184
• Molecular Formula: C28H21N3O
• Molecular Weight: 415.50 g/mol
• Exact Mass: 415.17
• IUPAC Name: (1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
• SMILES: Cc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N23)cc1
• InChI: InChI=1S/C28H21N3O/c1-19-11-13-22(14-12-19)27(32)26-25(21-8-3-2-4-9-21)28(17-29,18-30)24-16-15-20-7-5-6-10-23(20)31(24)26/h2-16,24-26H,1H3/t24-,25-,26-/m0/s1
• InChIKey: JISHOKNCLQUPRG-GSDHBNRESA-N
• XLogP: 5.28
• TPSA: 67.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.50
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The IUPAC name of (1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 26916184) is (1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

What is the SMILES notation for (1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The canonical SMILES for (1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is Cc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N23)cc1.

What is the InChIKey of (1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The InChIKey is JISHOKNCLQUPRG-GSDHBNRESA-N. The full InChI is InChI=1S/C28H21N3O/c1-19-11-13-22(14-12-19)27(32)26-25(21-8-3-2-4-9-21)28(17-29,18-30)24-16-15-20-7-5-6-10-23(20)31(24)26/h2-16,24-26H,1H3/t24-,25-,26-/m0/s1.

What are the key properties of (1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

(1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 415.50 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 26916184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).