[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-4-(9H-fluoren-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]methanone

C35H38N2O6 — CID 23844007

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-4-(9H-fluoren-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-4-(9H-fluoren-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]methanone (PubChem CID 23844007) has the molecular formula C35H38N2O6 and a molecular weight of 582.70 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-4-(9H-fluoren-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]methanone.

Molecular Properties

• Compound Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-4-(9H-fluoren-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]methanone
• PubChem CID: 23844007
• Molecular Formula: C35H38N2O6
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.27
• IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-4-(9H-fluoren-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]methanone
• SMILES: O=C(C1=C[C@@H](c2ccc3c(c2)-c2ccccc2C3)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C35H38N2O6/c38-15-3-4-16-40-34-21-28(25-8-9-27-18-26-5-1-2-6-29(26)30(27)19-25)20-33(43-34)35(39)37-13-11-36(12-14-37)22-24-7-10-31-32(17-24)42-23-41-31/h1-2,5-10,17,19-20,28,34,38H,3-4,11-16,18,21-23H2/t28-,34+/m1/s1
• InChIKey: KQNBSGNTEZSPFL-MYVCOICNSA-N
• XLogP: 4.83
• TPSA: 80.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-4-(9H-fluoren-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]methanone?

The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-4-(9H-fluoren-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]methanone (CID 23844007) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-4-(9H-fluoren-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]methanone.

What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-4-(9H-fluoren-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]methanone?

The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-4-(9H-fluoren-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]methanone is O=C(C1=C[C@@H](c2ccc3c(c2)-c2ccccc2C3)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-4-(9H-fluoren-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]methanone?

The InChIKey is KQNBSGNTEZSPFL-MYVCOICNSA-N. The full InChI is InChI=1S/C35H38N2O6/c38-15-3-4-16-40-34-21-28(25-8-9-27-18-26-5-1-2-6-29(26)30(27)19-25)20-33(43-34)35(39)37-13-11-36(12-14-37)22-24-7-10-31-32(17-24)42-23-41-31/h1-2,5-10,17,19-20,28,34,38H,3-4,11-16,18,21-23H2/t28-,34+/m1/s1.

What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-4-(9H-fluoren-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]methanone?

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-4-(9H-fluoren-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]methanone has a molecular weight of 582.70 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,4S)-4-(9H-fluoren-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]methanone is sourced from PubChem (CID 23844007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).