[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(2-methylpyrazol-3-yl)methanone

C38H41N3O11 — CID 90251264

About [2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(2-methylpyrazol-3-yl)methanone

[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 90251264) has the molecular formula C38H41N3O11 and a molecular weight of 715.76 g/mol. Its IUPAC name is [2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(2-methylpyrazol-3-yl)methanone
• PubChem CID: 90251264
• Molecular Formula: C38H41N3O11
• Molecular Weight: 715.76 g/mol
• Exact Mass: 715.27
• IUPAC Name: [2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(2-methylpyrazol-3-yl)methanone
• SMILES: Cn1nccc1C(=O)N1CCC2(CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-c1ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc12
• InChI: InChI=1S/C38H41N3O11/c1-40-26(10-13-39-40)37(50)41-14-11-38(12-15-41)24-16-20(4-8-27-31(44)35(48)33(46)29(18-42)51-27)2-6-22(24)23-7-3-21(17-25(23)38)5-9-28-32(45)36(49)34(47)30(19-43)52-28/h2-3,6-7,10,13,16-17,27-36,42-49H,11-12,14-15,18-19H2,1H3/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1
• InChIKey: NIJZJLFZOKAIFE-OCHPSTKGSA-N
• XLogP: -1.99
• TPSA: 218.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.76
LogP ≤ 5	-1.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(2-methylpyrazol-3-yl)methanone?

The IUPAC name of [2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(2-methylpyrazol-3-yl)methanone (CID 90251264) is [2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(2-methylpyrazol-3-yl)methanone.

What is the SMILES notation for [2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(2-methylpyrazol-3-yl)methanone?

The canonical SMILES for [2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1CCC2(CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-c1ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc12.

What is the InChIKey of [2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(2-methylpyrazol-3-yl)methanone?

The InChIKey is NIJZJLFZOKAIFE-OCHPSTKGSA-N. The full InChI is InChI=1S/C38H41N3O11/c1-40-26(10-13-39-40)37(50)41-14-11-38(12-15-41)24-16-20(4-8-27-31(44)35(48)33(46)29(18-42)51-27)2-6-22(24)23-7-3-21(17-25(23)38)5-9-28-32(45)36(49)34(47)30(19-43)52-28/h2-3,6-7,10,13,16-17,27-36,42-49H,11-12,14-15,18-19H2,1H3/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1.

What are the key properties of [2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(2-methylpyrazol-3-yl)methanone?

[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 715.76 g/mol, XLogP of -1.99, 3 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 90251264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).