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

C23H25N5O4 — CID 176755708

IUPACN-[2-(4-cyano-4-hydroxycyclohexyl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
SMILESCCOc1cc2nn(C3CCC(O)(C#N)CC3)cc2cc1NC(=O)c1cccc(C)[n+]1[O-]
InChIInChI=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)
InChIKeyITLWJUSBOBJBND-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.00
Rot. Bonds5

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 NameN-[2-(4-cyano-4-hydroxycyclohexyl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID176755708
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC NameN-[2-(4-cyano-4-hydroxycyclohexyl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
SMILESCCOc1cc2nn(C3CCC(O)(C#N)CC3)cc2cc1NC(=O)c1cccc(C)[n+]1[O-]
InChIInChI=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)
InChIKeyITLWJUSBOBJBND-UHFFFAOYSA-N
XLogP3.00
TPSA127.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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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).