4-[7-(benzotriazol-1-yloxy)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]-N-pyridin-3-ylpiperidine-1-carboxamide

C31H26ClN7O2 — CID 11657009

About 4-[7-(benzotriazol-1-yloxy)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]-N-pyridin-3-ylpiperidine-1-carboxamide

4-[7-(benzotriazol-1-yloxy)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]-N-pyridin-3-ylpiperidine-1-carboxamide (PubChem CID 11657009) has the molecular formula C31H26ClN7O2 and a molecular weight of 564.05 g/mol. Its IUPAC name is 4-[7-(benzotriazol-1-yloxy)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]-N-pyridin-3-ylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[7-(benzotriazol-1-yloxy)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]-N-pyridin-3-ylpiperidine-1-carboxamide
• PubChem CID: 11657009
• Molecular Formula: C31H26ClN7O2
• Molecular Weight: 564.05 g/mol
• Exact Mass: 563.18
• IUPAC Name: 4-[7-(benzotriazol-1-yloxy)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]-N-pyridin-3-ylpiperidine-1-carboxamide
• SMILES: O=C(Nc1cccnc1)N1CCC(=C2c3ccc(Cl)cc3CCc3c(On4nnc5ccccc54)ccnc32)CC1
• InChI: InChI=1S/C31H26ClN7O2/c32-22-8-10-24-21(18-22)7-9-25-28(41-39-27-6-2-1-5-26(27)36-37-39)11-15-34-30(25)29(24)20-12-16-38(17-13-20)31(40)35-23-4-3-14-33-19-23/h1-6,8,10-11,14-15,18-19H,7,9,12-13,16-17H2,(H,35,40)
• InChIKey: DZUXTBLVEKELSE-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.05
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[7-(benzotriazol-1-yloxy)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]-N-pyridin-3-ylpiperidine-1-carboxamide?

The IUPAC name of 4-[7-(benzotriazol-1-yloxy)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]-N-pyridin-3-ylpiperidine-1-carboxamide (CID 11657009) is 4-[7-(benzotriazol-1-yloxy)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]-N-pyridin-3-ylpiperidine-1-carboxamide.

What is the SMILES notation for 4-[7-(benzotriazol-1-yloxy)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]-N-pyridin-3-ylpiperidine-1-carboxamide?

The canonical SMILES for 4-[7-(benzotriazol-1-yloxy)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]-N-pyridin-3-ylpiperidine-1-carboxamide is O=C(Nc1cccnc1)N1CCC(=C2c3ccc(Cl)cc3CCc3c(On4nnc5ccccc54)ccnc32)CC1.

What is the InChIKey of 4-[7-(benzotriazol-1-yloxy)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]-N-pyridin-3-ylpiperidine-1-carboxamide?

The InChIKey is DZUXTBLVEKELSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN7O2/c32-22-8-10-24-21(18-22)7-9-25-28(41-39-27-6-2-1-5-26(27)36-37-39)11-15-34-30(25)29(24)20-12-16-38(17-13-20)31(40)35-23-4-3-14-33-19-23/h1-6,8,10-11,14-15,18-19H,7,9,12-13,16-17H2,(H,35,40).

What are the key properties of 4-[7-(benzotriazol-1-yloxy)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]-N-pyridin-3-ylpiperidine-1-carboxamide?

4-[7-(benzotriazol-1-yloxy)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]-N-pyridin-3-ylpiperidine-1-carboxamide has a molecular weight of 564.05 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(benzotriazol-1-yloxy)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]-N-pyridin-3-ylpiperidine-1-carboxamide is sourced from PubChem (CID 11657009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).