3-[11-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid

C29H39N3O5 — CID 110068590

About 3-[11-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid

3-[11-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid (PubChem CID 110068590) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is 3-[11-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[11-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid
• PubChem CID: 110068590
• Molecular Formula: C29H39N3O5
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.29
• IUPAC Name: 3-[11-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxo-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(Cc1cccc(CN3CCOCC3)c1)CC(=O)NCCCCCO2
• InChI: InChI=1S/C29H39N3O5/c33-28-22-32(20-25-6-4-5-24(17-25)19-31-12-15-36-16-13-31)21-26-18-23(8-10-29(34)35)7-9-27(26)37-14-3-1-2-11-30-28/h4-7,9,17-18H,1-3,8,10-16,19-22H2,(H,30,33)(H,34,35)
• InChIKey: OCWZNJSFDHADMB-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[11-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid?

The IUPAC name of 3-[11-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid (CID 110068590) is 3-[11-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxo-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-[11-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid?

The canonical SMILES for 3-[11-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxo-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(Cc1cccc(CN3CCOCC3)c1)CC(=O)NCCCCCO2.

What is the InChIKey of 3-[11-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid?

The InChIKey is OCWZNJSFDHADMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5/c33-28-22-32(20-25-6-4-5-24(17-25)19-31-12-15-36-16-13-31)21-26-18-23(8-10-29(34)35)7-9-27(26)37-14-3-1-2-11-30-28/h4-7,9,17-18H,1-3,8,10-16,19-22H2,(H,30,33)(H,34,35).

What are the key properties of 3-[11-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid?

3-[11-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid has a molecular weight of 509.65 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[11-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid is sourced from PubChem (CID 110068590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).