(2S,3R,10bR)-3-benzoyl-2-[3-(chloromethyl)-2,4,6-trimethylphenyl]-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

C31H26ClN3O — CID 25285573

About (2S,3R,10bR)-3-benzoyl-2-[3-(chloromethyl)-2,4,6-trimethylphenyl]-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

(2S,3R,10bR)-3-benzoyl-2-[3-(chloromethyl)-2,4,6-trimethylphenyl]-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (PubChem CID 25285573) has the molecular formula C31H26ClN3O and a molecular weight of 492.02 g/mol. Its IUPAC name is (2S,3R,10bR)-3-benzoyl-2-[3-(chloromethyl)-2,4,6-trimethylphenyl]-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

Molecular Properties

• Compound Name: (2S,3R,10bR)-3-benzoyl-2-[3-(chloromethyl)-2,4,6-trimethylphenyl]-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
• PubChem CID: 25285573
• Molecular Formula: C31H26ClN3O
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.18
• IUPAC Name: (2S,3R,10bR)-3-benzoyl-2-[3-(chloromethyl)-2,4,6-trimethylphenyl]-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
• SMILES: Cc1cc(C)c([C@@H]2[C@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)c(C)c1CCl
• InChI: InChI=1S/C31H26ClN3O/c1-19-15-20(2)26(21(3)25(19)16-32)27-28(29(36)23-10-5-4-6-11-23)35-14-13-22-9-7-8-12-24(22)30(35)31(27,17-33)18-34/h4-15,27-28,30H,16H2,1-3H3/t27-,28-,30-/m1/s1
• InChIKey: DRMNCDXWRFSVIO-MUPNOLHXSA-N
• XLogP: 6.76
• TPSA: 67.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.02
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,10bR)-3-benzoyl-2-[3-(chloromethyl)-2,4,6-trimethylphenyl]-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

The IUPAC name of (2S,3R,10bR)-3-benzoyl-2-[3-(chloromethyl)-2,4,6-trimethylphenyl]-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (CID 25285573) is (2S,3R,10bR)-3-benzoyl-2-[3-(chloromethyl)-2,4,6-trimethylphenyl]-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

What is the SMILES notation for (2S,3R,10bR)-3-benzoyl-2-[3-(chloromethyl)-2,4,6-trimethylphenyl]-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

The canonical SMILES for (2S,3R,10bR)-3-benzoyl-2-[3-(chloromethyl)-2,4,6-trimethylphenyl]-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is Cc1cc(C)c([C@@H]2[C@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)c(C)c1CCl.

What is the InChIKey of (2S,3R,10bR)-3-benzoyl-2-[3-(chloromethyl)-2,4,6-trimethylphenyl]-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

The InChIKey is DRMNCDXWRFSVIO-MUPNOLHXSA-N. The full InChI is InChI=1S/C31H26ClN3O/c1-19-15-20(2)26(21(3)25(19)16-32)27-28(29(36)23-10-5-4-6-11-23)35-14-13-22-9-7-8-12-24(22)30(35)31(27,17-33)18-34/h4-15,27-28,30H,16H2,1-3H3/t27-,28-,30-/m1/s1.

What are the key properties of (2S,3R,10bR)-3-benzoyl-2-[3-(chloromethyl)-2,4,6-trimethylphenyl]-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

(2S,3R,10bR)-3-benzoyl-2-[3-(chloromethyl)-2,4,6-trimethylphenyl]-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile has a molecular weight of 492.02 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,10bR)-3-benzoyl-2-[3-(chloromethyl)-2,4,6-trimethylphenyl]-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is sourced from PubChem (CID 25285573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).