11-[(2-methoxy-5-propan-2-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid

C26H34N2O5 — CID 110069580

About 11-[(2-methoxy-5-propan-2-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid

11-[(2-methoxy-5-propan-2-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid (PubChem CID 110069580) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is 11-[(2-methoxy-5-propan-2-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid.

Molecular Properties

• Compound Name: 11-[(2-methoxy-5-propan-2-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid
• PubChem CID: 110069580
• Molecular Formula: C26H34N2O5
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.25
• IUPAC Name: 11-[(2-methoxy-5-propan-2-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid
• SMILES: COc1ccc(C(C)C)cc1CN1CC(=O)NCCCCCOc2cc(C(=O)O)ccc2C1
• InChI: InChI=1S/C26H34N2O5/c1-18(2)19-9-10-23(32-3)22(13-19)16-28-15-21-8-7-20(26(30)31)14-24(21)33-12-6-4-5-11-27-25(29)17-28/h7-10,13-14,18H,4-6,11-12,15-17H2,1-3H3,(H,27,29)(H,30,31)
• InChIKey: BSVIYYFRKKSIGG-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-[(2-methoxy-5-propan-2-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid?

The IUPAC name of 11-[(2-methoxy-5-propan-2-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid (CID 110069580) is 11-[(2-methoxy-5-propan-2-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid.

What is the SMILES notation for 11-[(2-methoxy-5-propan-2-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid?

The canonical SMILES for 11-[(2-methoxy-5-propan-2-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid is COc1ccc(C(C)C)cc1CN1CC(=O)NCCCCCOc2cc(C(=O)O)ccc2C1.

What is the InChIKey of 11-[(2-methoxy-5-propan-2-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid?

The InChIKey is BSVIYYFRKKSIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-18(2)19-9-10-23(32-3)22(13-19)16-28-15-21-8-7-20(26(30)31)14-24(21)33-12-6-4-5-11-27-25(29)17-28/h7-10,13-14,18H,4-6,11-12,15-17H2,1-3H3,(H,27,29)(H,30,31).

What are the key properties of 11-[(2-methoxy-5-propan-2-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid?

11-[(2-methoxy-5-propan-2-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid has a molecular weight of 454.57 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(2-methoxy-5-propan-2-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid is sourced from PubChem (CID 110069580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).