1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one

C30H36F3N3O2 — CID 158348902

About 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one

1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one (PubChem CID 158348902) has the molecular formula C30H36F3N3O2 and a molecular weight of 527.63 g/mol. Its IUPAC name is 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one
• PubChem CID: 158348902
• Molecular Formula: C30H36F3N3O2
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.28
• IUPAC Name: 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one
• SMILES: O=C(CC1CN(C2CCOC2)C[C@@H]1CC1CCc2ccncc21)CN1CCc2ccc(C(F)(F)F)cc2C1
• InChI: InChI=1S/C30H36F3N3O2/c31-30(32,33)26-4-3-20-6-9-35(15-24(20)12-26)18-28(37)13-25-17-36(27-7-10-38-19-27)16-23(25)11-22-2-1-21-5-8-34-14-29(21)22/h3-5,8,12,14,22-23,25,27H,1-2,6-7,9-11,13,15-19H2/t22?,23-,25?,27?/m0/s1
• InChIKey: GSBNMQJRULOUKK-QWWZKVAQSA-N
• XLogP: 4.87
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one?

The IUPAC name of 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one (CID 158348902) is 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one.

What is the SMILES notation for 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one?

The canonical SMILES for 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one is O=C(CC1CN(C2CCOC2)C[C@@H]1CC1CCc2ccncc21)CN1CCc2ccc(C(F)(F)F)cc2C1.

What is the InChIKey of 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one?

The InChIKey is GSBNMQJRULOUKK-QWWZKVAQSA-N. The full InChI is InChI=1S/C30H36F3N3O2/c31-30(32,33)26-4-3-20-6-9-35(15-24(20)12-26)18-28(37)13-25-17-36(27-7-10-38-19-27)16-23(25)11-22-2-1-21-5-8-34-14-29(21)22/h3-5,8,12,14,22-23,25,27H,1-2,6-7,9-11,13,15-19H2/t22?,23-,25?,27?/m0/s1.

What are the key properties of 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one?

1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one has a molecular weight of 527.63 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylmethyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one is sourced from PubChem (CID 158348902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).