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

C27H43N3O4 — CID 110070336

About 15-[3-[4-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-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 110070336) has the molecular formula C27H43N3O4 and a molecular weight of 473.66 g/mol. Its IUPAC name is 15-[3-[4-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-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: 110070336
• Molecular Formula: C27H43N3O4
• Molecular Weight: 473.66 g/mol
• Exact Mass: 473.33
• IUPAC Name: 15-[3-[4-(2-hydroxyethyl)piperidin-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(CCO)CC3)cc2C1
• InChI: InChI=1S/C27H43N3O4/c1-21(2)30-19-24-18-23(7-9-27(33)29-14-10-22(11-15-29)12-16-31)6-8-25(24)34-17-5-3-4-13-28-26(32)20-30/h6,8,18,21-22,31H,3-5,7,9-17,19-20H2,1-2H3,(H,28,32)
• InChIKey: HTXCAPGGFBIBPM-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.66
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 15-[3-[4-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-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 110070336) is 15-[3-[4-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-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(CCO)CC3)cc2C1.

What is the InChIKey of 15-[3-[4-(2-hydroxyethyl)piperidin-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 HTXCAPGGFBIBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O4/c1-21(2)30-19-24-18-23(7-9-27(33)29-14-10-22(11-15-29)12-16-31)6-8-25(24)34-17-5-3-4-13-28-26(32)20-30/h6,8,18,21-22,31H,3-5,7,9-17,19-20H2,1-2H3,(H,28,32).

What are the key properties of 15-[3-[4-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-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 473.66 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[3-[4-(2-hydroxyethyl)piperidin-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 110070336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).