N-[6-(dimethylamino)-2-(3-hydroxy-3-methylbutyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide

C23H31N5O3 — CID 165162264

IUPACN-[6-(dimethylamino)-2-(3-hydroxy-3-methylbutyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
SMILESCC(C)c1cccc(C(=O)Nc2cc3cn(CCC(C)(C)O)nc3cc2N(C)C)[n+]1[O-]
InChIInChI=1S/C23H31N5O3/c1-15(2)19-8-7-9-20(28(19)31)22(29)24-18-12-16-14-27(11-10-23(3,4)30)25-17(16)13-21(18)26(5)6/h7-9,12-15,30H,10-11H2,1-6H3,(H,24,29)
InChIKeyARLVECXEQFXRDQ-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.27
Rot. Bonds7

About N-[6-(dimethylamino)-2-(3-hydroxy-3-methylbutyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide

N-[6-(dimethylamino)-2-(3-hydroxy-3-methylbutyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide (PubChem CID 165162264) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[6-(dimethylamino)-2-(3-hydroxy-3-methylbutyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[6-(dimethylamino)-2-(3-hydroxy-3-methylbutyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
PubChem CID165162264
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC NameN-[6-(dimethylamino)-2-(3-hydroxy-3-methylbutyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
SMILESCC(C)c1cccc(C(=O)Nc2cc3cn(CCC(C)(C)O)nc3cc2N(C)C)[n+]1[O-]
InChIInChI=1S/C23H31N5O3/c1-15(2)19-8-7-9-20(28(19)31)22(29)24-18-12-16-14-27(11-10-23(3,4)30)25-17(16)13-21(18)26(5)6/h7-9,12-15,30H,10-11H2,1-6H3,(H,24,29)
InChIKeyARLVECXEQFXRDQ-UHFFFAOYSA-N
XLogP3.27
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.27
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-(3-hydroxy-3-methylbutyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?
The IUPAC name of N-[6-(dimethylamino)-2-(3-hydroxy-3-methylbutyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide (CID 165162264) is N-[6-(dimethylamino)-2-(3-hydroxy-3-methylbutyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[6-(dimethylamino)-2-(3-hydroxy-3-methylbutyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[6-(dimethylamino)-2-(3-hydroxy-3-methylbutyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide is CC(C)c1cccc(C(=O)Nc2cc3cn(CCC(C)(C)O)nc3cc2N(C)C)[n+]1[O-].
What is the InChIKey of N-[6-(dimethylamino)-2-(3-hydroxy-3-methylbutyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?
The InChIKey is ARLVECXEQFXRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-15(2)19-8-7-9-20(28(19)31)22(29)24-18-12-16-14-27(11-10-23(3,4)30)25-17(16)13-21(18)26(5)6/h7-9,12-15,30H,10-11H2,1-6H3,(H,24,29).
What are the key properties of N-[6-(dimethylamino)-2-(3-hydroxy-3-methylbutyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?
N-[6-(dimethylamino)-2-(3-hydroxy-3-methylbutyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dimethylamino)-2-(3-hydroxy-3-methylbutyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide is sourced from PubChem (CID 165162264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).