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

C28H35N3O4 — CID 50756756

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

11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propoxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 50756756) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propoxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: 11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propoxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 50756756
• Molecular Formula: C28H35N3O4
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.26
• IUPAC Name: 11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propoxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CCCOc1ccc(CN2C(=O)c3cc4occc4n3CC2(C)C(=O)NC2CCC(C)CC2)cc1
• InChI: InChI=1S/C28H35N3O4/c1-4-14-34-22-11-7-20(8-12-22)17-31-26(32)24-16-25-23(13-15-35-25)30(24)18-28(31,3)27(33)29-21-9-5-19(2)6-10-21/h7-8,11-13,15-16,19,21H,4-6,9-10,14,17-18H2,1-3H3,(H,29,33)
• InChIKey: LYNQNBWOUGLCGW-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 76.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propoxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 50756756) is 11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propoxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

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

The canonical SMILES for 11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propoxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CCCOc1ccc(CN2C(=O)c3cc4occc4n3CC2(C)C(=O)NC2CCC(C)CC2)cc1.

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

The InChIKey is LYNQNBWOUGLCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-4-14-34-22-11-7-20(8-12-22)17-31-26(32)24-16-25-23(13-15-35-25)30(24)18-28(31,3)27(33)29-21-9-5-19(2)6-10-21/h7-8,11-13,15-16,19,21H,4-6,9-10,14,17-18H2,1-3H3,(H,29,33).

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

11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propoxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propoxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 50756756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).