N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-hydroxyquinolin-1-ium-2-carboxamide

C26H30N5O3+ — CID 170349730

IUPACN-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-hydroxyquinolin-1-ium-2-carboxamide
SMILESCN(C)c1cc2nn(C3CCC(C)(O)CC3)cc2cc1NC(=O)c1ccc2ccccc2[n+]1O
InChIInChI=1S/C26H29N5O3/c1-26(33)12-10-19(11-13-26)30-16-18-14-21(24(29(2)3)15-20(18)28-30)27-25(32)23-9-8-17-6-4-5-7-22(17)31(23)34/h4-9,14-16,19,33H,10-13H2,1-3H3,(H-,27,32,34)/p+1
InChIKeyOPMMRHWEJIEFKL-UHFFFAOYSA-O
MW460.56 g/mol
LogP3.90
Rot. Bonds4

About N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-hydroxyquinolin-1-ium-2-carboxamide

N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-hydroxyquinolin-1-ium-2-carboxamide (PubChem CID 170349730) has the molecular formula C26H30N5O3+ and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-hydroxyquinolin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-hydroxyquinolin-1-ium-2-carboxamide
PubChem CID170349730
Molecular FormulaC26H30N5O3+
Molecular Weight460.56 g/mol
Exact Mass460.23
IUPAC NameN-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-hydroxyquinolin-1-ium-2-carboxamide
SMILESCN(C)c1cc2nn(C3CCC(C)(O)CC3)cc2cc1NC(=O)c1ccc2ccccc2[n+]1O
InChIInChI=1S/C26H29N5O3/c1-26(33)12-10-19(11-13-26)30-16-18-14-21(24(29(2)3)15-20(18)28-30)27-25(32)23-9-8-17-6-4-5-7-22(17)31(23)34/h4-9,14-16,19,33H,10-13H2,1-3H3,(H-,27,32,34)/p+1
InChIKeyOPMMRHWEJIEFKL-UHFFFAOYSA-O
XLogP3.90
TPSA94.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-hydroxyquinolin-1-ium-2-carboxamide?
The IUPAC name of N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-hydroxyquinolin-1-ium-2-carboxamide (CID 170349730) is N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-hydroxyquinolin-1-ium-2-carboxamide.
What is the SMILES notation for N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-hydroxyquinolin-1-ium-2-carboxamide?
The canonical SMILES for N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-hydroxyquinolin-1-ium-2-carboxamide is CN(C)c1cc2nn(C3CCC(C)(O)CC3)cc2cc1NC(=O)c1ccc2ccccc2[n+]1O.
What is the InChIKey of N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-hydroxyquinolin-1-ium-2-carboxamide?
The InChIKey is OPMMRHWEJIEFKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29N5O3/c1-26(33)12-10-19(11-13-26)30-16-18-14-21(24(29(2)3)15-20(18)28-30)27-25(32)23-9-8-17-6-4-5-7-22(17)31(23)34/h4-9,14-16,19,33H,10-13H2,1-3H3,(H-,27,32,34)/p+1.
What are the key properties of N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-hydroxyquinolin-1-ium-2-carboxamide?
N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-hydroxyquinolin-1-ium-2-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-hydroxyquinolin-1-ium-2-carboxamide is sourced from PubChem (CID 170349730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).