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

C26H18N4O — CID 7361787

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

(1S,2R,3aR)-1-benzoyl-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 7361787) has the molecular formula C26H18N4O and a molecular weight of 402.46 g/mol. Its IUPAC name is (1S,2R,3aR)-1-benzoyl-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

• Compound Name: (1S,2R,3aR)-1-benzoyl-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
• PubChem CID: 7361787
• Molecular Formula: C26H18N4O
• Molecular Weight: 402.46 g/mol
• Exact Mass: 402.15
• IUPAC Name: (1S,2R,3aR)-1-benzoyl-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
• SMILES: N#CC1(C#N)[C@@H](c2cccnc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21
• InChI: InChI=1S/C26H18N4O/c27-16-26(17-28)22-13-12-18-7-4-5-11-21(18)30(22)24(23(26)20-10-6-14-29-15-20)25(31)19-8-2-1-3-9-19/h1-15,22-24H/t22-,23+,24+/m1/s1
• InChIKey: FWYZPEJXKRUYAS-SGNDLWITSA-N
• XLogP: 4.37
• TPSA: 80.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.46
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1S,2R,3aR)-1-benzoyl-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 7361787) is (1S,2R,3aR)-1-benzoyl-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

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

The canonical SMILES for (1S,2R,3aR)-1-benzoyl-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is N#CC1(C#N)[C@@H](c2cccnc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21.

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

The InChIKey is FWYZPEJXKRUYAS-SGNDLWITSA-N. The full InChI is InChI=1S/C26H18N4O/c27-16-26(17-28)22-13-12-18-7-4-5-11-21(18)30(22)24(23(26)20-10-6-14-29-15-20)25(31)19-8-2-1-3-9-19/h1-15,22-24H/t22-,23+,24+/m1/s1.

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

(1S,2R,3aR)-1-benzoyl-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 402.46 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aR)-1-benzoyl-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 7361787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).