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

C25H33N5O3 — CID 165162130

IUPACN-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
SMILESCC(C)c1cccc(C(=O)Nc2cc3cn(C4CCC(C)(O)CC4)nc3cc2N(C)C)[n+]1[O-]
InChIInChI=1S/C25H33N5O3/c1-16(2)21-7-6-8-22(30(21)33)24(31)26-20-13-17-15-29(18-9-11-25(3,32)12-10-18)27-19(17)14-23(20)28(4)5/h6-8,13-16,18,32H,9-12H2,1-5H3,(H,26,31)
InChIKeyPFUYLXDOWDELJB-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.98
Rot. Bonds5

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

N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide (PubChem CID 165162130) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
PubChem CID165162130
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC NameN-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
SMILESCC(C)c1cccc(C(=O)Nc2cc3cn(C4CCC(C)(O)CC4)nc3cc2N(C)C)[n+]1[O-]
InChIInChI=1S/C25H33N5O3/c1-16(2)21-7-6-8-22(30(21)33)24(31)26-20-13-17-15-29(18-9-11-25(3,32)12-10-18)27-19(17)14-23(20)28(4)5/h6-8,13-16,18,32H,9-12H2,1-5H3,(H,26,31)
InChIKeyPFUYLXDOWDELJB-UHFFFAOYSA-N
XLogP3.98
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.98
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'}

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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-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?
The IUPAC name of N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide (CID 165162130) is N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide is CC(C)c1cccc(C(=O)Nc2cc3cn(C4CCC(C)(O)CC4)nc3cc2N(C)C)[n+]1[O-].
What is the InChIKey of N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?
The InChIKey is PFUYLXDOWDELJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-16(2)21-7-6-8-22(30(21)33)24(31)26-20-13-17-15-29(18-9-11-25(3,32)12-10-18)27-19(17)14-23(20)28(4)5/h6-8,13-16,18,32H,9-12H2,1-5H3,(H,26,31).
What are the key properties of N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?
N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 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-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide is sourced from PubChem (CID 165162130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).