3-[6-(cyclohexylmethoxy)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide

C34H39N3O4 — CID 156534449

About 3-[6-(cyclohexylmethoxy)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide

3-[6-(cyclohexylmethoxy)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide (PubChem CID 156534449) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is 3-[6-(cyclohexylmethoxy)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[6-(cyclohexylmethoxy)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide
• PubChem CID: 156534449
• Molecular Formula: C34H39N3O4
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.29
• IUPAC Name: 3-[6-(cyclohexylmethoxy)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide
• SMILES: Cc1ccc(CCNC(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3c(OCC5CCCCC5)cccc34)c2)cc1
• InChI: InChI=1S/C34H39N3O4/c1-23-14-16-24(17-15-23)18-19-35-32(38)26-10-6-11-27(20-26)37-33(39)36-29-21-34(37,2)41-31-28(29)12-7-13-30(31)40-22-25-8-4-3-5-9-25/h6-7,10-17,20,25,29H,3-5,8-9,18-19,21-22H2,1-2H3,(H,35,38)(H,36,39)
• InChIKey: OWNQVMQNMSXYEN-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[6-(cyclohexylmethoxy)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide?

The IUPAC name of 3-[6-(cyclohexylmethoxy)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide (CID 156534449) is 3-[6-(cyclohexylmethoxy)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide.

What is the SMILES notation for 3-[6-(cyclohexylmethoxy)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide?

The canonical SMILES for 3-[6-(cyclohexylmethoxy)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide is Cc1ccc(CCNC(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3c(OCC5CCCCC5)cccc34)c2)cc1.

What is the InChIKey of 3-[6-(cyclohexylmethoxy)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide?

The InChIKey is OWNQVMQNMSXYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O4/c1-23-14-16-24(17-15-23)18-19-35-32(38)26-10-6-11-27(20-26)37-33(39)36-29-21-34(37,2)41-31-28(29)12-7-13-30(31)40-22-25-8-4-3-5-9-25/h6-7,10-17,20,25,29H,3-5,8-9,18-19,21-22H2,1-2H3,(H,35,38)(H,36,39).

What are the key properties of 3-[6-(cyclohexylmethoxy)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide?

3-[6-(cyclohexylmethoxy)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide has a molecular weight of 553.70 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(cyclohexylmethoxy)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 156534449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).