1'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

C29H34ClN5O3 — CID 110074488

About 1'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

1'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 110074488) has the molecular formula C29H34ClN5O3 and a molecular weight of 536.08 g/mol. Its IUPAC name is 1'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

Molecular Properties

• Compound Name: 1'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• PubChem CID: 110074488
• Molecular Formula: C29H34ClN5O3
• Molecular Weight: 536.08 g/mol
• Exact Mass: 535.24
• IUPAC Name: 1'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• SMILES: Cc1c(C(=O)N2CCC3(CCCCc4ccccc4OCCN(C)C3=O)CC2)nnn1-c1ccc(Cl)cc1
• InChI: InChI=1S/C29H34ClN5O3/c1-21-26(31-32-35(21)24-12-10-23(30)11-13-24)27(36)34-17-15-29(16-18-34)14-6-5-8-22-7-3-4-9-25(22)38-20-19-33(2)28(29)37/h3-4,7,9-13H,5-6,8,14-20H2,1-2H3
• InChIKey: HTBGXZIOYHKAIC-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 80.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.08
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The IUPAC name of 1'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 110074488) is 1'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

What is the SMILES notation for 1'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The canonical SMILES for 1'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is Cc1c(C(=O)N2CCC3(CCCCc4ccccc4OCCN(C)C3=O)CC2)nnn1-c1ccc(Cl)cc1.

What is the InChIKey of 1'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The InChIKey is HTBGXZIOYHKAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O3/c1-21-26(31-32-35(21)24-12-10-23(30)11-13-24)27(36)34-17-15-29(16-18-34)14-6-5-8-22-7-3-4-9-25(22)38-20-19-33(2)28(29)37/h3-4,7,9-13H,5-6,8,14-20H2,1-2H3.

What are the key properties of 1'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

1'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one has a molecular weight of 536.08 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 110074488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).