8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C29H32F3N3O4 — CID 70802044

About 8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 70802044) has the molecular formula C29H32F3N3O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is 8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

• Compound Name: 8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
• PubChem CID: 70802044
• Molecular Formula: C29H32F3N3O4
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.23
• IUPAC Name: 8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
• SMILES: O=C1C2C3CC(C2C(=O)N1C[C@H]1C[C@@H]1CN1CCC(n2c(=O)ccc4ccccc42)CC1)C(C(F)(F)F)C3O
• InChI: InChI=1S/C29H32F3N3O4/c30-29(31,32)25-19-12-20(26(25)37)24-23(19)27(38)34(28(24)39)14-17-11-16(17)13-33-9-7-18(8-10-33)35-21-4-2-1-3-15(21)5-6-22(35)36/h1-6,16-20,23-26,37H,7-14H2/t16-,17-,19?,20?,23?,24?,25?,26?/m1/s1
• InChIKey: OEVBRFRDIHSBQM-KESHXZOFSA-N
• XLogP: 3.06
• TPSA: 82.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?

The IUPAC name of 8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 70802044) is 8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

What is the SMILES notation for 8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?

The canonical SMILES for 8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1C2C3CC(C2C(=O)N1C[C@H]1C[C@@H]1CN1CCC(n2c(=O)ccc4ccccc42)CC1)C(C(F)(F)F)C3O.

What is the InChIKey of 8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?

The InChIKey is OEVBRFRDIHSBQM-KESHXZOFSA-N. The full InChI is InChI=1S/C29H32F3N3O4/c30-29(31,32)25-19-12-20(26(25)37)24-23(19)27(38)34(28(24)39)14-17-11-16(17)13-33-9-7-18(8-10-33)35-21-4-2-1-3-15(21)5-6-22(35)36/h1-6,16-20,23-26,37H,7-14H2/t16-,17-,19?,20?,23?,24?,25?,26?/m1/s1.

What are the key properties of 8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?

8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 543.59 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 70802044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).