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

C37H44N2O11 — CID 144652896

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

1-[2,7-bis[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-(dimethylamino)ethanone (PubChem CID 144652896) has the molecular formula C37H44N2O11 and a molecular weight of 692.76 g/mol. Its IUPAC name is 1-[2,7-bis[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-(dimethylamino)ethanone.

Molecular Properties

• Compound Name: 1-[2,7-bis[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-(dimethylamino)ethanone
• PubChem CID: 144652896
• Molecular Formula: C37H44N2O11
• Molecular Weight: 692.76 g/mol
• Exact Mass: 692.29
• IUPAC Name: 1-[2,7-bis[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-(dimethylamino)ethanone
• SMILES: CN(C)CC(=O)N1CCC2(CC1)c1cc(C#CC3OC(CO)[C@@H](O)C(O)C3O)ccc1-c1ccc(C#CC3OC(CO)[C@@H](O)C(O)C3O)cc12
• InChI: InChI=1S/C37H44N2O11/c1-38(2)17-30(42)39-13-11-37(12-14-39)24-15-20(5-9-26-31(43)35(47)33(45)28(18-40)49-26)3-7-22(24)23-8-4-21(16-25(23)37)6-10-27-32(44)36(48)34(46)29(19-41)50-27/h3-4,7-8,15-16,26-29,31-36,40-41,43-48H,11-14,17-19H2,1-2H3/t26?,27?,28?,29?,31?,32?,33-,34-,35?,36?/m1/s1
• InChIKey: BJOBPGSBKJFLOF-WYTSBOLUSA-N
• XLogP: -2.48
• TPSA: 203.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.76
LogP ≤ 5	-2.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2,7-bis[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-(dimethylamino)ethanone (CID 144652896) is 1-[2,7-bis[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-(dimethylamino)ethanone.

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

The canonical SMILES for 1-[2,7-bis[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCC2(CC1)c1cc(C#CC3OC(CO)[C@@H](O)C(O)C3O)ccc1-c1ccc(C#CC3OC(CO)[C@@H](O)C(O)C3O)cc12.

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

The InChIKey is BJOBPGSBKJFLOF-WYTSBOLUSA-N. The full InChI is InChI=1S/C37H44N2O11/c1-38(2)17-30(42)39-13-11-37(12-14-39)24-15-20(5-9-26-31(43)35(47)33(45)28(18-40)49-26)3-7-22(24)23-8-4-21(16-25(23)37)6-10-27-32(44)36(48)34(46)29(19-41)50-27/h3-4,7-8,15-16,26-29,31-36,40-41,43-48H,11-14,17-19H2,1-2H3/t26?,27?,28?,29?,31?,32?,33-,34-,35?,36?/m1/s1.

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

1-[2,7-bis[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-(dimethylamino)ethanone has a molecular weight of 692.76 g/mol, XLogP of -2.48, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,7-bis[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 144652896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).