(2S,3S,10bR)-3-benzoyl-2-(3,5-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

C29H23N3O3 — CID 1215669

About (2S,3S,10bR)-3-benzoyl-2-(3,5-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

(2S,3S,10bR)-3-benzoyl-2-(3,5-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (PubChem CID 1215669) has the molecular formula C29H23N3O3 and a molecular weight of 461.52 g/mol. Its IUPAC name is (2S,3S,10bR)-3-benzoyl-2-(3,5-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

Molecular Properties

• Compound Name: (2S,3S,10bR)-3-benzoyl-2-(3,5-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
• PubChem CID: 1215669
• Molecular Formula: C29H23N3O3
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.17
• IUPAC Name: (2S,3S,10bR)-3-benzoyl-2-(3,5-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
• SMILES: COc1cc(OC)cc([C@@H]2[C@@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)c1
• InChI: InChI=1S/C29H23N3O3/c1-34-22-14-21(15-23(16-22)35-2)25-26(27(33)20-9-4-3-5-10-20)32-13-12-19-8-6-7-11-24(19)28(32)29(25,17-30)18-31/h3-16,25-26,28H,1-2H3/t25-,26+,28-/m1/s1
• InChIKey: ORJSBISMMGHMQP-FULLSBAXSA-N
• XLogP: 5.11
• TPSA: 86.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S,10bR)-3-benzoyl-2-(3,5-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

The IUPAC name of (2S,3S,10bR)-3-benzoyl-2-(3,5-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (CID 1215669) is (2S,3S,10bR)-3-benzoyl-2-(3,5-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

What is the SMILES notation for (2S,3S,10bR)-3-benzoyl-2-(3,5-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

The canonical SMILES for (2S,3S,10bR)-3-benzoyl-2-(3,5-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is COc1cc(OC)cc([C@@H]2[C@@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)c1.

What is the InChIKey of (2S,3S,10bR)-3-benzoyl-2-(3,5-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

The InChIKey is ORJSBISMMGHMQP-FULLSBAXSA-N. The full InChI is InChI=1S/C29H23N3O3/c1-34-22-14-21(15-23(16-22)35-2)25-26(27(33)20-9-4-3-5-10-20)32-13-12-19-8-6-7-11-24(19)28(32)29(25,17-30)18-31/h3-16,25-26,28H,1-2H3/t25-,26+,28-/m1/s1.

What are the key properties of (2S,3S,10bR)-3-benzoyl-2-(3,5-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

(2S,3S,10bR)-3-benzoyl-2-(3,5-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile has a molecular weight of 461.52 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,10bR)-3-benzoyl-2-(3,5-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is sourced from PubChem (CID 1215669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).