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

C22H28N5O4+ — CID 170360278

IUPAC6-(dimethylamino)-1-hydroxy-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]pyridin-1-ium-2-carboxamide
SMILESCOc1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1cccc(N(C)C)[n+]1O
InChIInChI=1S/C22H27N5O4/c1-25(2)21-6-4-5-19(27(21)30)22(29)23-18-11-14-13-26(15-7-9-16(28)10-8-15)24-17(14)12-20(18)31-3/h4-6,11-13,15-16,28H,7-10H2,1-3H3,(H-,23,29,30)/p+1
InChIKeyKKXQYFPPKZIYQR-UHFFFAOYSA-O
MW426.50 g/mol
LogP2.36
Rot. Bonds5

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

6-(dimethylamino)-1-hydroxy-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]pyridin-1-ium-2-carboxamide (PubChem CID 170360278) has the molecular formula C22H28N5O4+ and a molecular weight of 426.50 g/mol. Its IUPAC name is 6-(dimethylamino)-1-hydroxy-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name6-(dimethylamino)-1-hydroxy-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]pyridin-1-ium-2-carboxamide
PubChem CID170360278
Molecular FormulaC22H28N5O4+
Molecular Weight426.50 g/mol
Exact Mass426.21
IUPAC Name6-(dimethylamino)-1-hydroxy-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]pyridin-1-ium-2-carboxamide
SMILESCOc1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1cccc(N(C)C)[n+]1O
InChIInChI=1S/C22H27N5O4/c1-25(2)21-6-4-5-19(27(21)30)22(29)23-18-11-14-13-26(15-7-9-16(28)10-8-15)24-17(14)12-20(18)31-3/h4-6,11-13,15-16,28H,7-10H2,1-3H3,(H-,23,29,30)/p+1
InChIKeyKKXQYFPPKZIYQR-UHFFFAOYSA-O
XLogP2.36
TPSA103.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-1-hydroxy-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]pyridin-1-ium-2-carboxamide?
The IUPAC name of 6-(dimethylamino)-1-hydroxy-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]pyridin-1-ium-2-carboxamide (CID 170360278) is 6-(dimethylamino)-1-hydroxy-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 6-(dimethylamino)-1-hydroxy-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 6-(dimethylamino)-1-hydroxy-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]pyridin-1-ium-2-carboxamide is COc1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1cccc(N(C)C)[n+]1O.
What is the InChIKey of 6-(dimethylamino)-1-hydroxy-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]pyridin-1-ium-2-carboxamide?
The InChIKey is KKXQYFPPKZIYQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N5O4/c1-25(2)21-6-4-5-19(27(21)30)22(29)23-18-11-14-13-26(15-7-9-16(28)10-8-15)24-17(14)12-20(18)31-3/h4-6,11-13,15-16,28H,7-10H2,1-3H3,(H-,23,29,30)/p+1.
What are the key properties of 6-(dimethylamino)-1-hydroxy-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]pyridin-1-ium-2-carboxamide?
6-(dimethylamino)-1-hydroxy-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]pyridin-1-ium-2-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-1-hydroxy-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 170360278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).