8-(1-hydroxyethyl)-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

C31H36F3N3O4 — CID 70802306

About 8-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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 70802306) has the molecular formula C31H36F3N3O4 and a molecular weight of 571.64 g/mol. Its IUPAC name is 8-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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: 70802306
• Molecular Formula: C31H36F3N3O4
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.27
• IUPAC Name: 8-(1-hydroxyethyl)-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: CC(O)C1C2CC(C3C(=O)N(C[C@H]4C[C@@H]4CN4CCC(n5c(=O)ccc6ccccc65)CC4)C(=O)C23)C1C(F)(F)F
• InChI: InChI=1S/C31H36F3N3O4/c1-16(38)25-21-13-22(28(25)31(32,33)34)27-26(21)29(40)36(30(27)41)15-19-12-18(19)14-35-10-8-20(9-11-35)37-23-5-3-2-4-17(23)6-7-24(37)39/h2-7,16,18-22,25-28,38H,8-15H2,1H3/t16?,18-,19-,21?,22?,25?,26?,27?,28?/m1/s1
• InChIKey: ZXOXPOGFMZVECJ-ZBOQMCCVSA-N
• XLogP: 3.70
• TPSA: 82.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	3.70
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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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 70802306) is 8-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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 CC(O)C1C2CC(C3C(=O)N(C[C@H]4C[C@@H]4CN4CCC(n5c(=O)ccc6ccccc65)CC4)C(=O)C23)C1C(F)(F)F.

What is the InChIKey of 8-(1-hydroxyethyl)-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 ZXOXPOGFMZVECJ-ZBOQMCCVSA-N. The full InChI is InChI=1S/C31H36F3N3O4/c1-16(38)25-21-13-22(28(25)31(32,33)34)27-26(21)29(40)36(30(27)41)15-19-12-18(19)14-35-10-8-20(9-11-35)37-23-5-3-2-4-17(23)6-7-24(37)39/h2-7,16,18-22,25-28,38H,8-15H2,1H3/t16?,18-,19-,21?,22?,25?,26?,27?,28?/m1/s1.

What are the key properties of 8-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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 571.64 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-hydroxyethyl)-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 70802306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).