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

C25H41N3O3 — CID 110070664

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

11-(3-methylbutyl)-9-oxo-N-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (PubChem CID 110070664) has the molecular formula C25H41N3O3 and a molecular weight of 431.62 g/mol. Its IUPAC name is 11-(3-methylbutyl)-9-oxo-N-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 11-(3-methylbutyl)-9-oxo-N-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
• PubChem CID: 110070664
• Molecular Formula: C25H41N3O3
• Molecular Weight: 431.62 g/mol
• Exact Mass: 431.31
• IUPAC Name: 11-(3-methylbutyl)-9-oxo-N-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
• SMILES: CCC(CC)NC(=O)c1cccc2c1CN(CCC(C)C)CC(=O)NCCCCCO2
• InChI: InChI=1S/C25H41N3O3/c1-5-20(6-2)27-25(30)21-11-10-12-23-22(21)17-28(15-13-19(3)4)18-24(29)26-14-8-7-9-16-31-23/h10-12,19-20H,5-9,13-18H2,1-4H3,(H,26,29)(H,27,30)
• InChIKey: AOXZHLRMGHDJII-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.62
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 11-(3-methylbutyl)-9-oxo-N-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (CID 110070664) is 11-(3-methylbutyl)-9-oxo-N-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide.

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

The canonical SMILES for 11-(3-methylbutyl)-9-oxo-N-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide is CCC(CC)NC(=O)c1cccc2c1CN(CCC(C)C)CC(=O)NCCCCCO2.

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

The InChIKey is AOXZHLRMGHDJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O3/c1-5-20(6-2)27-25(30)21-11-10-12-23-22(21)17-28(15-13-19(3)4)18-24(29)26-14-8-7-9-16-31-23/h10-12,19-20H,5-9,13-18H2,1-4H3,(H,26,29)(H,27,30).

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

11-(3-methylbutyl)-9-oxo-N-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide has a molecular weight of 431.62 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3-methylbutyl)-9-oxo-N-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide is sourced from PubChem (CID 110070664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).