6-[(3S,4R)-1-(2,2-difluoroethyl)-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

C30H30F2N4O — CID 148663664

About 6-[(3S,4R)-1-(2,2-difluoroethyl)-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

6-[(3S,4R)-1-(2,2-difluoroethyl)-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 148663664) has the molecular formula C30H30F2N4O and a molecular weight of 500.59 g/mol. Its IUPAC name is 6-[(3S,4R)-1-(2,2-difluoroethyl)-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.

Molecular Properties

• Compound Name: 6-[(3S,4R)-1-(2,2-difluoroethyl)-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
• PubChem CID: 148663664
• Molecular Formula: C30H30F2N4O
• Molecular Weight: 500.59 g/mol
• Exact Mass: 500.24
• IUPAC Name: 6-[(3S,4R)-1-(2,2-difluoroethyl)-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
• SMILES: Cc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CN(CC(F)F)C[C@H]2c2ccccc2)C(=O)C4)cc(C)n1
• InChI: InChI=1S/C30H30F2N4O/c1-18-8-22(9-19(2)34-18)30-25-11-24-14-36(29(37)12-21(24)10-23(25)13-33-30)27-16-35(17-28(31)32)15-26(27)20-6-4-3-5-7-20/h3-11,26-28H,12-17H2,1-2H3/t26-,27+/m0/s1
• InChIKey: NOHKRZXWNUASPW-RRPNLBNLSA-N
• XLogP: 4.67
• TPSA: 48.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.59
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-1-(2,2-difluoroethyl)-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?

The IUPAC name of 6-[(3S,4R)-1-(2,2-difluoroethyl)-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 148663664) is 6-[(3S,4R)-1-(2,2-difluoroethyl)-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.

What is the SMILES notation for 6-[(3S,4R)-1-(2,2-difluoroethyl)-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?

The canonical SMILES for 6-[(3S,4R)-1-(2,2-difluoroethyl)-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is Cc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CN(CC(F)F)C[C@H]2c2ccccc2)C(=O)C4)cc(C)n1.

What is the InChIKey of 6-[(3S,4R)-1-(2,2-difluoroethyl)-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?

The InChIKey is NOHKRZXWNUASPW-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H30F2N4O/c1-18-8-22(9-19(2)34-18)30-25-11-24-14-36(29(37)12-21(24)10-23(25)13-33-30)27-16-35(17-28(31)32)15-26(27)20-6-4-3-5-7-20/h3-11,26-28H,12-17H2,1-2H3/t26-,27+/m0/s1.

What are the key properties of 6-[(3S,4R)-1-(2,2-difluoroethyl)-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?

6-[(3S,4R)-1-(2,2-difluoroethyl)-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one has a molecular weight of 500.59 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S,4R)-1-(2,2-difluoroethyl)-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 148663664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).