N-[2-(4-cyano-4-hydroxycyclohexyl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide

C23H25N5O4 — CID 176755708

About N-[2-(4-cyano-4-hydroxycyclohexyl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide

N-[2-(4-cyano-4-hydroxycyclohexyl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 176755708) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[2-(4-cyano-4-hydroxycyclohexyl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-cyano-4-hydroxycyclohexyl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
• PubChem CID: 176755708
• Molecular Formula: C23H25N5O4
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.19
• IUPAC Name: N-[2-(4-cyano-4-hydroxycyclohexyl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
• SMILES: CCOc1cc2nn(C3CCC(O)(C#N)CC3)cc2cc1NC(=O)c1cccc(C)[n+]1[O-]
• InChI: InChI=1S/C23H25N5O4/c1-3-32-21-12-18-16(13-27(26-18)17-7-9-23(30,14-24)10-8-17)11-19(21)25-22(29)20-6-4-5-15(2)28(20)31/h4-6,11-13,17,30H,3,7-10H2,1-2H3,(H,25,29)
• InChIKey: ITLWJUSBOBJBND-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 127.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(4-cyano-4-hydroxycyclohexyl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide (CID 176755708) is N-[2-(4-cyano-4-hydroxycyclohexyl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide.

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

The canonical SMILES for N-[2-(4-cyano-4-hydroxycyclohexyl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide is CCOc1cc2nn(C3CCC(O)(C#N)CC3)cc2cc1NC(=O)c1cccc(C)[n+]1[O-].

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

The InChIKey is ITLWJUSBOBJBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-3-32-21-12-18-16(13-27(26-18)17-7-9-23(30,14-24)10-8-17)11-19(21)25-22(29)20-6-4-5-15(2)28(20)31/h4-6,11-13,17,30H,3,7-10H2,1-2H3,(H,25,29).

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

N-[2-(4-cyano-4-hydroxycyclohexyl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-cyano-4-hydroxycyclohexyl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 176755708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).