methyl 11-[2-[4-[(2-methylquinoline-5-carbonyl)amino]cyclohexyl]ethyl]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylate

C31H35N3O3 — CID 11526156

About methyl 11-[2-[4-[(2-methylquinoline-5-carbonyl)amino]cyclohexyl]ethyl]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylate

methyl 11-[2-[4-[(2-methylquinoline-5-carbonyl)amino]cyclohexyl]ethyl]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylate (PubChem CID 11526156) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is methyl 11-[2-[4-[(2-methylquinoline-5-carbonyl)amino]cyclohexyl]ethyl]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylate.

Molecular Properties

• Compound Name: methyl 11-[2-[4-[(2-methylquinoline-5-carbonyl)amino]cyclohexyl]ethyl]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylate
• PubChem CID: 11526156
• Molecular Formula: C31H35N3O3
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.27
• IUPAC Name: methyl 11-[2-[4-[(2-methylquinoline-5-carbonyl)amino]cyclohexyl]ethyl]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)C1CCC2N1CCC1CCC(NC(=O)c2cccc3nc(C)ccc23)CC1
• InChI: InChI=1S/C31H35N3O3/c1-19-6-12-23-25(4-3-5-27(23)32-19)30(35)33-22-10-7-20(8-11-22)16-17-34-28-14-15-29(34)26-18-21(31(36)37-2)9-13-24(26)28/h3-6,9,12-13,18,20,22,28-29H,7-8,10-11,14-17H2,1-2H3,(H,33,35)
• InChIKey: NFYGOYSFXPVLBN-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 11-[2-[4-[(2-methylquinoline-5-carbonyl)amino]cyclohexyl]ethyl]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylate?

The IUPAC name of methyl 11-[2-[4-[(2-methylquinoline-5-carbonyl)amino]cyclohexyl]ethyl]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylate (CID 11526156) is methyl 11-[2-[4-[(2-methylquinoline-5-carbonyl)amino]cyclohexyl]ethyl]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylate.

What is the SMILES notation for methyl 11-[2-[4-[(2-methylquinoline-5-carbonyl)amino]cyclohexyl]ethyl]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylate?

The canonical SMILES for methyl 11-[2-[4-[(2-methylquinoline-5-carbonyl)amino]cyclohexyl]ethyl]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylate is COC(=O)c1ccc2c(c1)C1CCC2N1CCC1CCC(NC(=O)c2cccc3nc(C)ccc23)CC1.

What is the InChIKey of methyl 11-[2-[4-[(2-methylquinoline-5-carbonyl)amino]cyclohexyl]ethyl]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylate?

The InChIKey is NFYGOYSFXPVLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-19-6-12-23-25(4-3-5-27(23)32-19)30(35)33-22-10-7-20(8-11-22)16-17-34-28-14-15-29(34)26-18-21(31(36)37-2)9-13-24(26)28/h3-6,9,12-13,18,20,22,28-29H,7-8,10-11,14-17H2,1-2H3,(H,33,35).

What are the key properties of methyl 11-[2-[4-[(2-methylquinoline-5-carbonyl)amino]cyclohexyl]ethyl]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylate?

methyl 11-[2-[4-[(2-methylquinoline-5-carbonyl)amino]cyclohexyl]ethyl]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylate has a molecular weight of 497.64 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 11-[2-[4-[(2-methylquinoline-5-carbonyl)amino]cyclohexyl]ethyl]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylate is sourced from PubChem (CID 11526156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).