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

C24H28N4O4 — CID 156710482

IUPAC6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCOc1cc2nn(C3CCC(C)(O)CC3)cc2cc1NC(=O)c1cccc(C2CC2)[n+]1[O-]
InChIInChI=1S/C24H28N4O4/c1-24(30)10-8-17(9-11-24)27-14-16-12-19(22(32-2)13-18(16)26-27)25-23(29)21-5-3-4-20(28(21)31)15-6-7-15/h3-5,12-15,17,30H,6-11H2,1-2H3,(H,25,29)
InChIKeyHQBHHCMVMJZVAH-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.67
Rot. Bonds5

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

6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 156710482) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID156710482
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCOc1cc2nn(C3CCC(C)(O)CC3)cc2cc1NC(=O)c1cccc(C2CC2)[n+]1[O-]
InChIInChI=1S/C24H28N4O4/c1-24(30)10-8-17(9-11-24)27-14-16-12-19(22(32-2)13-18(16)26-27)25-23(29)21-5-3-4-20(28(21)31)15-6-7-15/h3-5,12-15,17,30H,6-11H2,1-2H3,(H,25,29)
InChIKeyHQBHHCMVMJZVAH-UHFFFAOYSA-N
XLogP3.67
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide (CID 156710482) is 6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide is COc1cc2nn(C3CCC(C)(O)CC3)cc2cc1NC(=O)c1cccc(C2CC2)[n+]1[O-].
What is the InChIKey of 6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is HQBHHCMVMJZVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-24(30)10-8-17(9-11-24)27-14-16-12-19(22(32-2)13-18(16)26-27)25-23(29)21-5-3-4-20(28(21)31)15-6-7-15/h3-5,12-15,17,30H,6-11H2,1-2H3,(H,25,29).
What are the key properties of 6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 156710482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).