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

C28H32F3N3O3 — CID 70802084

About 8-hydroxy-4-[[(1S,2S)-2-[[4-(1H-indol-3-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-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 70802084) has the molecular formula C28H32F3N3O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is 8-hydroxy-4-[[(1S,2S)-2-[[4-(1H-indol-3-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-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
• PubChem CID: 70802084
• Molecular Formula: C28H32F3N3O3
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.24
• IUPAC Name: 8-hydroxy-4-[[(1S,2S)-2-[[4-(1H-indol-3-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(c2c[nH]c4ccccc24)CC1)C(C(F)(F)F)C3O
• InChI: InChI=1S/C28H32F3N3O3/c29-28(30,31)24-18-10-19(25(24)35)23-22(18)26(36)34(27(23)37)13-16-9-15(16)12-33-7-5-14(6-8-33)20-11-32-21-4-2-1-3-17(20)21/h1-4,11,14-16,18-19,22-25,32,35H,5-10,12-13H2/t15-,16-,18?,19?,22?,23?,24?,25?/m1/s1
• InChIKey: VDGSBSRUPQVOST-WHYQWPKKSA-N
• XLogP: 3.77
• TPSA: 76.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(1H-indol-3-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-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 70802084) is 8-hydroxy-4-[[(1S,2S)-2-[[4-(1H-indol-3-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-(1H-indol-3-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-(1H-indol-3-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(c2c[nH]c4ccccc24)CC1)C(C(F)(F)F)C3O.

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

The InChIKey is VDGSBSRUPQVOST-WHYQWPKKSA-N. The full InChI is InChI=1S/C28H32F3N3O3/c29-28(30,31)24-18-10-19(25(24)35)23-22(18)26(36)34(27(23)37)13-16-9-15(16)12-33-7-5-14(6-8-33)20-11-32-21-4-2-1-3-17(20)21/h1-4,11,14-16,18-19,22-25,32,35H,5-10,12-13H2/t15-,16-,18?,19?,22?,23?,24?,25?/m1/s1.

What are the key properties of 8-hydroxy-4-[[(1S,2S)-2-[[4-(1H-indol-3-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-(1H-indol-3-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 515.58 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-hydroxy-4-[[(1S,2S)-2-[[4-(1H-indol-3-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 70802084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).