(2S,3S,10bS)-3-benzoyl-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

C27H19N3O — CID 7039555

About (2S,3S,10bS)-3-benzoyl-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

(2S,3S,10bS)-3-benzoyl-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (PubChem CID 7039555) has the molecular formula C27H19N3O and a molecular weight of 401.47 g/mol. Its IUPAC name is (2S,3S,10bS)-3-benzoyl-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

Molecular Properties

• Compound Name: (2S,3S,10bS)-3-benzoyl-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
• PubChem CID: 7039555
• Molecular Formula: C27H19N3O
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.15
• IUPAC Name: (2S,3S,10bS)-3-benzoyl-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
• SMILES: N#CC1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)N2C=Cc3ccccc3[C@H]21
• InChI: InChI=1S/C27H19N3O/c28-17-27(18-29)23(20-10-3-1-4-11-20)24(25(31)21-12-5-2-6-13-21)30-16-15-19-9-7-8-14-22(19)26(27)30/h1-16,23-24,26H/t23-,24+,26+/m1/s1
• InChIKey: PPBABPDVOHWTOJ-USZFVNFHSA-N
• XLogP: 5.10
• TPSA: 67.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3S,10bS)-3-benzoyl-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

The IUPAC name of (2S,3S,10bS)-3-benzoyl-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (CID 7039555) is (2S,3S,10bS)-3-benzoyl-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

What is the SMILES notation for (2S,3S,10bS)-3-benzoyl-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

The canonical SMILES for (2S,3S,10bS)-3-benzoyl-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is N#CC1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)N2C=Cc3ccccc3[C@H]21.

What is the InChIKey of (2S,3S,10bS)-3-benzoyl-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

The InChIKey is PPBABPDVOHWTOJ-USZFVNFHSA-N. The full InChI is InChI=1S/C27H19N3O/c28-17-27(18-29)23(20-10-3-1-4-11-20)24(25(31)21-12-5-2-6-13-21)30-16-15-19-9-7-8-14-22(19)26(27)30/h1-16,23-24,26H/t23-,24+,26+/m1/s1.

What are the key properties of (2S,3S,10bS)-3-benzoyl-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

(2S,3S,10bS)-3-benzoyl-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile has a molecular weight of 401.47 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,10bS)-3-benzoyl-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is sourced from PubChem (CID 7039555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).