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

C25H28ClN3O3 — CID 22521771

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

10-(5-chloro-2-methylphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 22521771) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 10-(5-chloro-2-methylphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: 10-(5-chloro-2-methylphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 22521771
• Molecular Formula: C25H28ClN3O3
• Molecular Weight: 453.97 g/mol
• Exact Mass: 453.18
• IUPAC Name: 10-(5-chloro-2-methylphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: Cc1ccc(Cl)cc1N1C(=O)c2cc3occc3n2CC1(C)C(=O)NC1CCC(C)CC1
• InChI: InChI=1S/C25H28ClN3O3/c1-15-4-8-18(9-5-15)27-24(31)25(3)14-28-19-10-11-32-22(19)13-21(28)23(30)29(25)20-12-17(26)7-6-16(20)2/h6-7,10-13,15,18H,4-5,8-9,14H2,1-3H3,(H,27,31)
• InChIKey: DPLZZQBMZOSORS-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 67.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.97
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 10-(5-chloro-2-methylphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 22521771) is 10-(5-chloro-2-methylphenyl)-11-methyl-N-(4-methylcyclohexyl)-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 10-(5-chloro-2-methylphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for 10-(5-chloro-2-methylphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is Cc1ccc(Cl)cc1N1C(=O)c2cc3occc3n2CC1(C)C(=O)NC1CCC(C)CC1.

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

The InChIKey is DPLZZQBMZOSORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-15-4-8-18(9-5-15)27-24(31)25(3)14-28-19-10-11-32-22(19)13-21(28)23(30)29(25)20-12-17(26)7-6-16(20)2/h6-7,10-13,15,18H,4-5,8-9,14H2,1-3H3,(H,27,31).

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

10-(5-chloro-2-methylphenyl)-11-methyl-N-(4-methylcyclohexyl)-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 453.97 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(5-chloro-2-methylphenyl)-11-methyl-N-(4-methylcyclohexyl)-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 22521771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).