1-(adamantane-1-carbonyl)-2-(4-ethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C33H33N3O — CID 56698498

About 1-(adamantane-1-carbonyl)-2-(4-ethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

1-(adamantane-1-carbonyl)-2-(4-ethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 56698498) has the molecular formula C33H33N3O and a molecular weight of 487.65 g/mol. Its IUPAC name is 1-(adamantane-1-carbonyl)-2-(4-ethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

• Compound Name: 1-(adamantane-1-carbonyl)-2-(4-ethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
• PubChem CID: 56698498
• Molecular Formula: C33H33N3O
• Molecular Weight: 487.65 g/mol
• Exact Mass: 487.26
• IUPAC Name: 1-(adamantane-1-carbonyl)-2-(4-ethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
• SMILES: CCc1ccc(C2C(C(=O)C34CC5CC(CC(C5)C3)C4)N3c4ccccc4C=CC3C2(C#N)C#N)cc1
• InChI: InChI=1S/C33H33N3O/c1-2-21-7-9-26(10-8-21)29-30(31(37)32-16-22-13-23(17-32)15-24(14-22)18-32)36-27-6-4-3-5-25(27)11-12-28(36)33(29,19-34)20-35/h3-12,22-24,28-30H,2,13-18H2,1H3
• InChIKey: RPWMKSXSPJLNHM-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 67.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.65
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(adamantane-1-carbonyl)-2-(4-ethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The IUPAC name of 1-(adamantane-1-carbonyl)-2-(4-ethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 56698498) is 1-(adamantane-1-carbonyl)-2-(4-ethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

What is the SMILES notation for 1-(adamantane-1-carbonyl)-2-(4-ethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The canonical SMILES for 1-(adamantane-1-carbonyl)-2-(4-ethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is CCc1ccc(C2C(C(=O)C34CC5CC(CC(C5)C3)C4)N3c4ccccc4C=CC3C2(C#N)C#N)cc1.

What is the InChIKey of 1-(adamantane-1-carbonyl)-2-(4-ethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The InChIKey is RPWMKSXSPJLNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O/c1-2-21-7-9-26(10-8-21)29-30(31(37)32-16-22-13-23(17-32)15-24(14-22)18-32)36-27-6-4-3-5-25(27)11-12-28(36)33(29,19-34)20-35/h3-12,22-24,28-30H,2,13-18H2,1H3.

What are the key properties of 1-(adamantane-1-carbonyl)-2-(4-ethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

1-(adamantane-1-carbonyl)-2-(4-ethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 487.65 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(adamantane-1-carbonyl)-2-(4-ethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 56698498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).