2-[3-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-oxopropyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one

C29H32F3N3O3S — CID 158234944

About 2-[3-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-oxopropyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one

2-[3-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-oxopropyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 158234944) has the molecular formula C29H32F3N3O3S and a molecular weight of 559.65 g/mol. Its IUPAC name is 2-[3-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-oxopropyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[3-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-oxopropyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
• PubChem CID: 158234944
• Molecular Formula: C29H32F3N3O3S
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.21
• IUPAC Name: 2-[3-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-oxopropyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
• SMILES: O=C(CC1CN(C2CCOC2)C[C@@H]1SC1CCc2cccnc21)CN1CCc2ccc(C(F)(F)F)cc2C1=O
• InChI: InChI=1S/C29H32F3N3O3S/c30-29(31,32)21-5-3-18-7-10-34(28(37)24(18)13-21)15-23(36)12-20-14-35(22-8-11-38-17-22)16-26(20)39-25-6-4-19-2-1-9-33-27(19)25/h1-3,5,9,13,20,22,25-26H,4,6-8,10-12,14-17H2/t20?,22?,25?,26-/m0/s1
• InChIKey: GEVPMKCWCTZDSV-PFLWBEKGSA-N
• XLogP: 4.57
• TPSA: 62.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-oxopropyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 2-[3-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-oxopropyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one (CID 158234944) is 2-[3-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-oxopropyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 2-[3-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-oxopropyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 2-[3-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-oxopropyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one is O=C(CC1CN(C2CCOC2)C[C@@H]1SC1CCc2cccnc21)CN1CCc2ccc(C(F)(F)F)cc2C1=O.

What is the InChIKey of 2-[3-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-oxopropyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?

The InChIKey is GEVPMKCWCTZDSV-PFLWBEKGSA-N. The full InChI is InChI=1S/C29H32F3N3O3S/c30-29(31,32)21-5-3-18-7-10-34(28(37)24(18)13-21)15-23(36)12-20-14-35(22-8-11-38-17-22)16-26(20)39-25-6-4-19-2-1-9-33-27(19)25/h1-3,5,9,13,20,22,25-26H,4,6-8,10-12,14-17H2/t20?,22?,25?,26-/m0/s1.

What are the key properties of 2-[3-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-oxopropyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?

2-[3-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-oxopropyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 559.65 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4R)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-oxopropyl]-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 158234944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).