4-(4-benzylpiperidin-1-yl)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

C24H32N2O5 — CID 74419449

About 4-(4-benzylpiperidin-1-yl)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

4-(4-benzylpiperidin-1-yl)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 74419449) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

• Compound Name: 4-(4-benzylpiperidin-1-yl)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
• PubChem CID: 74419449
• Molecular Formula: C24H32N2O5
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.23
• IUPAC Name: 4-(4-benzylpiperidin-1-yl)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
• SMILES: OCc1ccc(CNC2C3COC(O3)C(N3CCC(Cc4ccccc4)CC3)C2O)o1
• InChI: InChI=1S/C24H32N2O5/c27-14-19-7-6-18(30-19)13-25-21-20-15-29-24(31-20)22(23(21)28)26-10-8-17(9-11-26)12-16-4-2-1-3-5-16/h1-7,17,20-25,27-28H,8-15H2
• InChIKey: IPKUJUNCJHVHQN-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 87.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-yl)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?

The IUPAC name of 4-(4-benzylpiperidin-1-yl)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 74419449) is 4-(4-benzylpiperidin-1-yl)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.

What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?

The canonical SMILES for 4-(4-benzylpiperidin-1-yl)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is OCc1ccc(CNC2C3COC(O3)C(N3CCC(Cc4ccccc4)CC3)C2O)o1.

What is the InChIKey of 4-(4-benzylpiperidin-1-yl)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?

The InChIKey is IPKUJUNCJHVHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5/c27-14-19-7-6-18(30-19)13-25-21-20-15-29-24(31-20)22(23(21)28)26-10-8-17(9-11-26)12-16-4-2-1-3-5-16/h1-7,17,20-25,27-28H,8-15H2.

What are the key properties of 4-(4-benzylpiperidin-1-yl)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?

4-(4-benzylpiperidin-1-yl)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 428.53 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-benzylpiperidin-1-yl)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 74419449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).