N-[(4-methoxyphenyl)methyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide

C28H39N3O4 — CID 110066971

About N-[(4-methoxyphenyl)methyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide

N-[(4-methoxyphenyl)methyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (PubChem CID 110066971) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: N-[(4-methoxyphenyl)methyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
• PubChem CID: 110066971
• Molecular Formula: C28H39N3O4
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.29
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
• SMILES: COc1ccc(CNC(=O)c2cccc3c2CN(CCC(C)C)CC(=O)NCCCCCO3)cc1
• InChI: InChI=1S/C28H39N3O4/c1-21(2)14-16-31-19-25-24(28(33)30-18-22-10-12-23(34-3)13-11-22)8-7-9-26(25)35-17-6-4-5-15-29-27(32)20-31/h7-13,21H,4-6,14-20H2,1-3H3,(H,29,32)(H,30,33)
• InChIKey: XNJDSPVISGSURK-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?

The IUPAC name of N-[(4-methoxyphenyl)methyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (CID 110066971) is N-[(4-methoxyphenyl)methyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide.

What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?

The canonical SMILES for N-[(4-methoxyphenyl)methyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide is COc1ccc(CNC(=O)c2cccc3c2CN(CCC(C)C)CC(=O)NCCCCCO3)cc1.

What is the InChIKey of N-[(4-methoxyphenyl)methyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?

The InChIKey is XNJDSPVISGSURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-21(2)14-16-31-19-25-24(28(33)30-18-22-10-12-23(34-3)13-11-22)8-7-9-26(25)35-17-6-4-5-15-29-27(32)20-31/h7-13,21H,4-6,14-20H2,1-3H3,(H,29,32)(H,30,33).

What are the key properties of N-[(4-methoxyphenyl)methyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?

N-[(4-methoxyphenyl)methyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide has a molecular weight of 481.64 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxyphenyl)methyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide is sourced from PubChem (CID 110066971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).