11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxamide

C20H16Cl2N8O — CID 171466324

About 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxamide

11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxamide (PubChem CID 171466324) has the molecular formula C20H16Cl2N8O and a molecular weight of 455.31 g/mol. Its IUPAC name is 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxamide.

Molecular Properties

• Compound Name: 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxamide
• PubChem CID: 171466324
• Molecular Formula: C20H16Cl2N8O
• Molecular Weight: 455.31 g/mol
• Exact Mass: 454.08
• IUPAC Name: 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxamide
• SMILES: O=C(Nc1cnc(-n2nccn2)c(Cl)c1)C1CC2(CCC2)c2c1cnc1cc(Cl)nn21
• InChI: InChI=1S/C20H16Cl2N8O/c21-14-6-11(9-24-18(14)30-25-4-5-26-30)27-19(31)12-8-20(2-1-3-20)17-13(12)10-23-16-7-15(22)28-29(16)17/h4-7,9-10,12H,1-3,8H2,(H,27,31)
• InChIKey: BSYSEWZBVNSKPG-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 102.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.31
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxamide?

The IUPAC name of 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxamide (CID 171466324) is 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxamide.

What is the SMILES notation for 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxamide?

The canonical SMILES for 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxamide is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)C1CC2(CCC2)c2c1cnc1cc(Cl)nn21.

What is the InChIKey of 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxamide?

The InChIKey is BSYSEWZBVNSKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N8O/c21-14-6-11(9-24-18(14)30-25-4-5-26-30)27-19(31)12-8-20(2-1-3-20)17-13(12)10-23-16-7-15(22)28-29(16)17/h4-7,9-10,12H,1-3,8H2,(H,27,31).

What are the key properties of 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxamide?

11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxamide has a molecular weight of 455.31 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxamide is sourced from PubChem (CID 171466324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).