(2R,3S,10bR)-3-acetyl-2-(4-propan-2-yloxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

C25H23N3O2 — CID 92509013

About (2R,3S,10bR)-3-acetyl-2-(4-propan-2-yloxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

(2R,3S,10bR)-3-acetyl-2-(4-propan-2-yloxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (PubChem CID 92509013) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is (2R,3S,10bR)-3-acetyl-2-(4-propan-2-yloxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

Molecular Properties

• Compound Name: (2R,3S,10bR)-3-acetyl-2-(4-propan-2-yloxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
• PubChem CID: 92509013
• Molecular Formula: C25H23N3O2
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.18
• IUPAC Name: (2R,3S,10bR)-3-acetyl-2-(4-propan-2-yloxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
• SMILES: CC(=O)[C@@H]1[C@H](c2ccc(OC(C)C)cc2)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C25H23N3O2/c1-16(2)30-20-10-8-19(9-11-20)22-23(17(3)29)28-13-12-18-6-4-5-7-21(18)24(28)25(22,14-26)15-27/h4-13,16,22-24H,1-3H3/t22-,23+,24+/m0/s1
• InChIKey: WTCVWOQOQLSCBX-RBZQAINGSA-N
• XLogP: 4.59
• TPSA: 77.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R,3S,10bR)-3-acetyl-2-(4-propan-2-yloxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (CID 92509013) is (2R,3S,10bR)-3-acetyl-2-(4-propan-2-yloxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

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

The canonical SMILES for (2R,3S,10bR)-3-acetyl-2-(4-propan-2-yloxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is CC(=O)[C@@H]1[C@H](c2ccc(OC(C)C)cc2)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12.

What is the InChIKey of (2R,3S,10bR)-3-acetyl-2-(4-propan-2-yloxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

The InChIKey is WTCVWOQOQLSCBX-RBZQAINGSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-16(2)30-20-10-8-19(9-11-20)22-23(17(3)29)28-13-12-18-6-4-5-7-21(18)24(28)25(22,14-26)15-27/h4-13,16,22-24H,1-3H3/t22-,23+,24+/m0/s1.

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

(2R,3S,10bR)-3-acetyl-2-(4-propan-2-yloxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile has a molecular weight of 397.48 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,10bR)-3-acetyl-2-(4-propan-2-yloxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is sourced from PubChem (CID 92509013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).