6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide

C46H52N8O8 — CID 167618895

About 6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide

6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 167618895) has the molecular formula C46H52N8O8 and a molecular weight of 844.97 g/mol. Its IUPAC name is 6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: 6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
• PubChem CID: 167618895
• Molecular Formula: C46H52N8O8
• Molecular Weight: 844.97 g/mol
• Exact Mass: 844.39
• IUPAC Name: 6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
• SMILES: COc1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1cccc(C2CC2)[n+]1[O-].COc1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1cccc(C2CC2)[n+]1[O-]
• InChI: InChI=1S/2C23H26N4O4/c2*1-31-22-12-18-15(13-26(25-18)16-7-9-17(28)10-8-16)11-19(22)24-23(29)21-4-2-3-20(27(21)30)14-5-6-14/h2*2-4,11-14,16-17,28H,5-10H2,1H3,(H,24,29)
• InChIKey: MDPCCJQUNUMBKN-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 206.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.97
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?

The IUPAC name of 6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide (CID 167618895) is 6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide.

What is the SMILES notation for 6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?

The canonical SMILES for 6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide is COc1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1cccc(C2CC2)[n+]1[O-].COc1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1cccc(C2CC2)[n+]1[O-].

What is the InChIKey of 6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?

The InChIKey is MDPCCJQUNUMBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H26N4O4/c2*1-31-22-12-18-15(13-26(25-18)16-7-9-17(28)10-8-16)11-19(22)24-23(29)21-4-2-3-20(27(21)30)14-5-6-14/h2*2-4,11-14,16-17,28H,5-10H2,1H3,(H,24,29).

What are the key properties of 6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?

6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 844.97 g/mol, XLogP of 6.57, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 167618895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).