N-cyclooctyl-11-methyl-10-[(4-methylphenyl)methyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C27H33N3O3 — CID 22521816

About N-cyclooctyl-11-methyl-10-[(4-methylphenyl)methyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

N-cyclooctyl-11-methyl-10-[(4-methylphenyl)methyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 22521816) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-cyclooctyl-11-methyl-10-[(4-methylphenyl)methyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: N-cyclooctyl-11-methyl-10-[(4-methylphenyl)methyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 22521816
• Molecular Formula: C27H33N3O3
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.25
• IUPAC Name: N-cyclooctyl-11-methyl-10-[(4-methylphenyl)methyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: Cc1ccc(CN2C(=O)c3cc4occc4n3CC2(C)C(=O)NC2CCCCCCC2)cc1
• InChI: InChI=1S/C27H33N3O3/c1-19-10-12-20(13-11-19)17-30-25(31)23-16-24-22(14-15-33-24)29(23)18-27(30,2)26(32)28-21-8-6-4-3-5-7-9-21/h10-16,21H,3-9,17-18H2,1-2H3,(H,28,32)
• InChIKey: LRSQGFGEPREZQW-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 67.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-11-methyl-10-[(4-methylphenyl)methyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of N-cyclooctyl-11-methyl-10-[(4-methylphenyl)methyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 22521816) is N-cyclooctyl-11-methyl-10-[(4-methylphenyl)methyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

What is the SMILES notation for N-cyclooctyl-11-methyl-10-[(4-methylphenyl)methyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for N-cyclooctyl-11-methyl-10-[(4-methylphenyl)methyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is Cc1ccc(CN2C(=O)c3cc4occc4n3CC2(C)C(=O)NC2CCCCCCC2)cc1.

What is the InChIKey of N-cyclooctyl-11-methyl-10-[(4-methylphenyl)methyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is LRSQGFGEPREZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-19-10-12-20(13-11-19)17-30-25(31)23-16-24-22(14-15-33-24)29(23)18-27(30,2)26(32)28-21-8-6-4-3-5-7-9-21/h10-16,21H,3-9,17-18H2,1-2H3,(H,28,32).

What are the key properties of N-cyclooctyl-11-methyl-10-[(4-methylphenyl)methyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

N-cyclooctyl-11-methyl-10-[(4-methylphenyl)methyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclooctyl-11-methyl-10-[(4-methylphenyl)methyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 22521816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).