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

C25H26N4O4 — CID 165162117

IUPAC6-cyclopropyl-N-[2-(4-ethynyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESC#CC1(O)CCC(n2cc3cc(NC(=O)c4cccc(C5CC5)[n+]4[O-])c(OC)cc3n2)CC1
InChIInChI=1S/C25H26N4O4/c1-3-25(31)11-9-18(10-12-25)28-15-17-13-20(23(33-2)14-19(17)27-28)26-24(30)22-6-4-5-21(29(22)32)16-7-8-16/h1,4-6,13-16,18,31H,7-12H2,2H3,(H,26,30)
InChIKeyHJHQHIHLBMHEJN-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.29
Rot. Bonds5

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

6-cyclopropyl-N-[2-(4-ethynyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 165162117) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 6-cyclopropyl-N-[2-(4-ethynyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[2-(4-ethynyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID165162117
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name6-cyclopropyl-N-[2-(4-ethynyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESC#CC1(O)CCC(n2cc3cc(NC(=O)c4cccc(C5CC5)[n+]4[O-])c(OC)cc3n2)CC1
InChIInChI=1S/C25H26N4O4/c1-3-25(31)11-9-18(10-12-25)28-15-17-13-20(23(33-2)14-19(17)27-28)26-24(30)22-6-4-5-21(29(22)32)16-7-8-16/h1,4-6,13-16,18,31H,7-12H2,2H3,(H,26,30)
InChIKeyHJHQHIHLBMHEJN-UHFFFAOYSA-N
XLogP3.29
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.29
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 156710482
6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 167618895
N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-ethoxyindazol-5-yl]-6-cyclopropyl-1-oxidopyridin-1-ium-2-carboxamide;N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-ethoxyindazol-5-yl]-6-methoxy-1-oxidopyridin-1-ium-2-carboxamide;6-cyclopropyl-N-[2-(4-ethynyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide;N-[6-ethoxy-2-(4-ethynyl-4-hydroxycyclohexyl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(4-ethynyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-6-methoxy-1-oxidopyridin-1-ium-2-carboxamide;N-[2-(4-ethynyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
CID 167668829
N-[6-(cyclopropylmethoxy)-2-(4-ethynyl-4-hydroxycyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
CID 165162120
N-[2-(4-cyano-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
CID 176755694
6-cyclopropyl-N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 165162134
N-[2-(4-cyano-4-hydroxycyclohexyl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
CID 176755708
N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-carboxamide
CID 165162290
N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-methoxyindazol-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
CID 170356716
6-(difluoromethyl)-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 165162351
N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-(cyclopropylmethoxy)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
CID 165162266
N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
CID 165162227

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[2-(4-ethynyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[2-(4-ethynyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide (CID 165162117) is 6-cyclopropyl-N-[2-(4-ethynyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[2-(4-ethynyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[2-(4-ethynyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide is C#CC1(O)CCC(n2cc3cc(NC(=O)c4cccc(C5CC5)[n+]4[O-])c(OC)cc3n2)CC1.
What is the InChIKey of 6-cyclopropyl-N-[2-(4-ethynyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is HJHQHIHLBMHEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-3-25(31)11-9-18(10-12-25)28-15-17-13-20(23(33-2)14-19(17)27-28)26-24(30)22-6-4-5-21(29(22)32)16-7-8-16/h1,4-6,13-16,18,31H,7-12H2,2H3,(H,26,30).
What are the key properties of 6-cyclopropyl-N-[2-(4-ethynyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
6-cyclopropyl-N-[2-(4-ethynyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 3.29, 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-ethynyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 165162117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).