10,14-dimethyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

C25H40N2O3 — CID 4837542

About 10,14-dimethyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

10,14-dimethyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 4837542) has the molecular formula C25H40N2O3 and a molecular weight of 416.61 g/mol. Its IUPAC name is 10,14-dimethyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

• Compound Name: 10,14-dimethyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
• PubChem CID: 4837542
• Molecular Formula: C25H40N2O3
• Molecular Weight: 416.61 g/mol
• Exact Mass: 416.30
• IUPAC Name: 10,14-dimethyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
• SMILES: CC1CCCC2(C)CC3OC(=O)C(CN4CCC(N5CCCCC5)CC4)C3C3OC132
• InChI: InChI=1S/C25H40N2O3/c1-17-7-6-10-24(2)15-20-21(22-25(17,24)30-22)19(23(28)29-20)16-26-13-8-18(9-14-26)27-11-4-3-5-12-27/h17-22H,3-16H2,1-2H3
• InChIKey: OBUBCWVJPUPRGV-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 45.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.61
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,14-dimethyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?

The IUPAC name of 10,14-dimethyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 4837542) is 10,14-dimethyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

What is the SMILES notation for 10,14-dimethyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?

The canonical SMILES for 10,14-dimethyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is CC1CCCC2(C)CC3OC(=O)C(CN4CCC(N5CCCCC5)CC4)C3C3OC132.

What is the InChIKey of 10,14-dimethyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?

The InChIKey is OBUBCWVJPUPRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O3/c1-17-7-6-10-24(2)15-20-21(22-25(17,24)30-22)19(23(28)29-20)16-26-13-8-18(9-14-26)27-11-4-3-5-12-27/h17-22H,3-16H2,1-2H3.

What are the key properties of 10,14-dimethyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?

10,14-dimethyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 416.61 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10,14-dimethyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 4837542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).