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

C30H36F3N3O4 — CID 70802008

IUPAC8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC(C2C(=O)N1C[C@H]1CCC[C@@H]1CN1CCC(N2C(=O)Cc4ccccc42)CC1)C(C(F)(F)F)C3O
InChIInChI=1S/C30H36F3N3O4/c31-30(32,33)26-20-13-21(27(26)38)25-24(20)28(39)35(29(25)40)15-18-6-3-5-17(18)14-34-10-8-19(9-11-34)36-22-7-2-1-4-16(22)12-23(36)37/h1-2,4,7,17-21,24-27,38H,3,5-6,8-15H2/t17-,18-,20?,21?,24?,25?,26?,27?/m1/s1
InChIKeyORFNRRCQACUNGU-DKOJNTGSSA-N
MW559.63 g/mol
LogP3.25
Rot. Bonds5

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

8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 70802008) has the molecular formula C30H36F3N3O4 and a molecular weight of 559.63 g/mol. Its IUPAC name is 8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID70802008
Molecular FormulaC30H36F3N3O4
Molecular Weight559.63 g/mol
Exact Mass559.27
IUPAC Name8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC(C2C(=O)N1C[C@H]1CCC[C@@H]1CN1CCC(N2C(=O)Cc4ccccc42)CC1)C(C(F)(F)F)C3O
InChIInChI=1S/C30H36F3N3O4/c31-30(32,33)26-20-13-21(27(26)38)25-24(20)28(39)35(29(25)40)15-18-6-3-5-17(18)14-34-10-8-19(9-11-34)36-22-7-2-1-4-16(22)12-23(36)37/h1-2,4,7,17-21,24-27,38H,3,5-6,8-15H2/t17-,18-,20?,21?,24?,25?,26?,27?/m1/s1
InChIKeyORFNRRCQACUNGU-DKOJNTGSSA-N
XLogP3.25
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.63
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]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-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 70802008) is 8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]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-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]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-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1C2C3CC(C2C(=O)N1C[C@H]1CCC[C@@H]1CN1CCC(N2C(=O)Cc4ccccc42)CC1)C(C(F)(F)F)C3O.
What is the InChIKey of 8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is ORFNRRCQACUNGU-DKOJNTGSSA-N. The full InChI is InChI=1S/C30H36F3N3O4/c31-30(32,33)26-20-13-21(27(26)38)25-24(20)28(39)35(29(25)40)15-18-6-3-5-17(18)14-34-10-8-19(9-11-34)36-22-7-2-1-4-16(22)12-23(36)37/h1-2,4,7,17-21,24-27,38H,3,5-6,8-15H2/t17-,18-,20?,21?,24?,25?,26?,27?/m1/s1.
What are the key properties of 8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 559.63 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-4-[[(1S,2S)-2-[[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 70802008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).