15-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one

C25H39N3O4 — CID 110070324

About 15-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one

15-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one (PubChem CID 110070324) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is 15-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one.

Molecular Properties

• Compound Name: 15-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
• PubChem CID: 110070324
• Molecular Formula: C25H39N3O4
• Molecular Weight: 445.60 g/mol
• Exact Mass: 445.29
• IUPAC Name: 15-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
• SMILES: CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N3CCC(O)CC3)cc2C1
• InChI: InChI=1S/C25H39N3O4/c1-19(2)28-17-21-16-20(7-9-25(31)27-13-10-22(29)11-14-27)6-8-23(21)32-15-5-3-4-12-26-24(30)18-28/h6,8,16,19,22,29H,3-5,7,9-15,17-18H2,1-2H3,(H,26,30)
• InChIKey: GMFSUVZPDKSPLL-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.60
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 15-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?

The IUPAC name of 15-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one (CID 110070324) is 15-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one.

What is the SMILES notation for 15-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?

The canonical SMILES for 15-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one is CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N3CCC(O)CC3)cc2C1.

What is the InChIKey of 15-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?

The InChIKey is GMFSUVZPDKSPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-19(2)28-17-21-16-20(7-9-25(31)27-13-10-22(29)11-14-27)6-8-23(21)32-15-5-3-4-12-26-24(30)18-28/h6,8,16,19,22,29H,3-5,7,9-15,17-18H2,1-2H3,(H,26,30).

What are the key properties of 15-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?

15-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one has a molecular weight of 445.60 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one is sourced from PubChem (CID 110070324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).