[4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C27H38N2O6 — CID 3290615

About [4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 3290615) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
• PubChem CID: 3290615
• Molecular Formula: C27H38N2O6
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.27
• IUPAC Name: [4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
• SMILES: O=C(C1=CC(c2ccc3c(c2)OCO3)CC(OCCCCO)O1)N1CCC(N2CCCCC2)CC1
• InChI: InChI=1S/C27H38N2O6/c30-14-4-5-15-32-26-18-21(20-6-7-23-24(16-20)34-19-33-23)17-25(35-26)27(31)29-12-8-22(9-13-29)28-10-2-1-3-11-28/h6-7,16-17,21-22,26,30H,1-5,8-15,18-19H2
• InChIKey: HKOYHLNXHPBWQB-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 80.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	3.40
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-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?

The IUPAC name of [4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 3290615) is [4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?

The canonical SMILES for [4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is O=C(C1=CC(c2ccc3c(c2)OCO3)CC(OCCCCO)O1)N1CCC(N2CCCCC2)CC1.

What is the InChIKey of [4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?

The InChIKey is HKOYHLNXHPBWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O6/c30-14-4-5-15-32-26-18-21(20-6-7-23-24(16-20)34-19-33-23)17-25(35-26)27(31)29-12-8-22(9-13-29)28-10-2-1-3-11-28/h6-7,16-17,21-22,26,30H,1-5,8-15,18-19H2.

What are the key properties of [4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?

[4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 486.61 g/mol, XLogP of 3.40, 8 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-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 3290615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).