3-[9-oxo-11-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid

C30H35N3O5 — CID 110068577

About 3-[9-oxo-11-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid

3-[9-oxo-11-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid (PubChem CID 110068577) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is 3-[9-oxo-11-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[9-oxo-11-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid
• PubChem CID: 110068577
• Molecular Formula: C30H35N3O5
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.26
• IUPAC Name: 3-[9-oxo-11-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid
• SMILES: O=C(O)CCc1ccc2c(c1)CN(Cc1ccccc1OCc1ccccn1)CC(=O)NCCCCCO2
• InChI: InChI=1S/C30H35N3O5/c34-29-21-33(19-24-8-2-3-10-27(24)38-22-26-9-4-6-15-31-26)20-25-18-23(12-14-30(35)36)11-13-28(25)37-17-7-1-5-16-32-29/h2-4,6,8-11,13,15,18H,1,5,7,12,14,16-17,19-22H2,(H,32,34)(H,35,36)
• InChIKey: XXSGIGWUPVRAMO-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[9-oxo-11-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid?

The IUPAC name of 3-[9-oxo-11-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid (CID 110068577) is 3-[9-oxo-11-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid.

What is the SMILES notation for 3-[9-oxo-11-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid?

The canonical SMILES for 3-[9-oxo-11-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid is O=C(O)CCc1ccc2c(c1)CN(Cc1ccccc1OCc1ccccn1)CC(=O)NCCCCCO2.

What is the InChIKey of 3-[9-oxo-11-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid?

The InChIKey is XXSGIGWUPVRAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5/c34-29-21-33(19-24-8-2-3-10-27(24)38-22-26-9-4-6-15-31-26)20-25-18-23(12-14-30(35)36)11-13-28(25)37-17-7-1-5-16-32-29/h2-4,6,8-11,13,15,18H,1,5,7,12,14,16-17,19-22H2,(H,32,34)(H,35,36).

What are the key properties of 3-[9-oxo-11-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid?

3-[9-oxo-11-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid has a molecular weight of 517.63 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-oxo-11-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid is sourced from PubChem (CID 110068577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).