(1S,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C28H21N3O2 — CID 11869503

About (1S,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

(1S,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 11869503) has the molecular formula C28H21N3O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is (1S,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

• Compound Name: (1S,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
• PubChem CID: 11869503
• Molecular Formula: C28H21N3O2
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.16
• IUPAC Name: (1S,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
• SMILES: COc1ccccc1[C@H]1[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]2C1(C#N)C#N
• InChI: InChI=1S/C28H21N3O2/c1-33-23-14-8-6-12-21(23)25-26(27(32)20-10-3-2-4-11-20)31-22-13-7-5-9-19(22)15-16-24(31)28(25,17-29)18-30/h2-16,24-26H,1H3/t24-,25+,26+/m1/s1
• InChIKey: XKHXPBRDONDDNX-ZNZIZOMTSA-N
• XLogP: 4.98
• TPSA: 77.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The IUPAC name of (1S,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 11869503) is (1S,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

What is the SMILES notation for (1S,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The canonical SMILES for (1S,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is COc1ccccc1[C@H]1[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]2C1(C#N)C#N.

What is the InChIKey of (1S,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The InChIKey is XKHXPBRDONDDNX-ZNZIZOMTSA-N. The full InChI is InChI=1S/C28H21N3O2/c1-33-23-14-8-6-12-21(23)25-26(27(32)20-10-3-2-4-11-20)31-22-13-7-5-9-19(22)15-16-24(31)28(25,17-29)18-30/h2-16,24-26H,1H3/t24-,25+,26+/m1/s1.

What are the key properties of (1S,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

(1S,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 431.50 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 11869503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).