N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-methoxyindazol-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide

C23H26N5O4+ — CID 170356716

IUPACN-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-methoxyindazol-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
SMILESCOc1cc2nn(C3CCC(O)(CC#N)CC3)cc2cc1NC(=O)c1cccc(C)[n+]1O
InChIInChI=1S/C23H25N5O4/c1-15-4-3-5-20(28(15)31)22(29)25-19-12-16-14-27(26-18(16)13-21(19)32-2)17-6-8-23(30,9-7-17)10-11-24/h3-5,12-14,17,30H,6-10H2,1-2H3,(H-,25,29,31)/p+1
InChIKeyFMURKLGIAIULGM-UHFFFAOYSA-O
MW436.49 g/mol
LogP2.89
Rot. Bonds5

About N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-methoxyindazol-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide

N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-methoxyindazol-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide (PubChem CID 170356716) has the molecular formula C23H26N5O4+ and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-methoxyindazol-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-methoxyindazol-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
PubChem CID170356716
Molecular FormulaC23H26N5O4+
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC NameN-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-methoxyindazol-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
SMILESCOc1cc2nn(C3CCC(O)(CC#N)CC3)cc2cc1NC(=O)c1cccc(C)[n+]1O
InChIInChI=1S/C23H25N5O4/c1-15-4-3-5-20(28(15)31)22(29)25-19-12-16-14-27(26-18(16)13-21(19)32-2)17-6-8-23(30,9-7-17)10-11-24/h3-5,12-14,17,30H,6-10H2,1-2H3,(H-,25,29,31)/p+1
InChIKeyFMURKLGIAIULGM-UHFFFAOYSA-O
XLogP2.89
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-(cyclopropylmethoxy)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
CID 165162266
N-[2-(4-cyano-4-hydroxycyclohexyl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
CID 176755708
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-ethynyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 165162117
6-(dimethylamino)-1-hydroxy-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]pyridin-1-ium-2-carboxamide
CID 170360278
N-[2-(4-cyano-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
CID 176755694
N-[2-(4-cyano-4-methylcyclohexyl)-6-methoxyindazol-5-yl]-6-methylpyridine-2-carboxamide
CID 175253804
6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 167618895
N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-carboxamide
CID 165162290
N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
CID 165162227
6-(difluoromethyl)-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 165162351

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-methoxyindazol-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide?
The IUPAC name of N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-methoxyindazol-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide (CID 170356716) is N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-methoxyindazol-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-methoxyindazol-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-methoxyindazol-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide is COc1cc2nn(C3CCC(O)(CC#N)CC3)cc2cc1NC(=O)c1cccc(C)[n+]1O.
What is the InChIKey of N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-methoxyindazol-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide?
The InChIKey is FMURKLGIAIULGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N5O4/c1-15-4-3-5-20(28(15)31)22(29)25-19-12-16-14-27(26-18(16)13-21(19)32-2)17-6-8-23(30,9-7-17)10-11-24/h3-5,12-14,17,30H,6-10H2,1-2H3,(H-,25,29,31)/p+1.
What are the key properties of N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-methoxyindazol-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide?
N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-methoxyindazol-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-methoxyindazol-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide is sourced from PubChem (CID 170356716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).