11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-hydroxy-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C19H16Cl2N8O2 — CID 164600690

About 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-hydroxy-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-hydroxy-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 164600690) has the molecular formula C19H16Cl2N8O2 and a molecular weight of 459.30 g/mol. Its IUPAC name is 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-hydroxy-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

• Compound Name: 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-hydroxy-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• PubChem CID: 164600690
• Molecular Formula: C19H16Cl2N8O2
• Molecular Weight: 459.30 g/mol
• Exact Mass: 458.08
• IUPAC Name: 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-hydroxy-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• SMILES: CC1(C)c2c(cnc3cc(Cl)nn23)C(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)C1O
• InChI: InChI=1S/C19H16Cl2N8O2/c1-19(2)15-10(8-22-13-6-12(21)27-28(13)15)14(16(19)30)18(31)26-9-5-11(20)17(23-7-9)29-24-3-4-25-29/h3-8,14,16,30H,1-2H3,(H,26,31)
• InChIKey: QBDMWVQAKNQROW-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 123.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.30
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-hydroxy-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The IUPAC name of 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-hydroxy-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 164600690) is 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-hydroxy-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

What is the SMILES notation for 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-hydroxy-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The canonical SMILES for 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-hydroxy-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is CC1(C)c2c(cnc3cc(Cl)nn23)C(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)C1O.

What is the InChIKey of 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-hydroxy-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The InChIKey is QBDMWVQAKNQROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N8O2/c1-19(2)15-10(8-22-13-6-12(21)27-28(13)15)14(16(19)30)18(31)26-9-5-11(20)17(23-7-9)29-24-3-4-25-29/h3-8,14,16,30H,1-2H3,(H,26,31).

What are the key properties of 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-hydroxy-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-hydroxy-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 459.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-hydroxy-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 164600690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).