N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide

C25H27N5O3 — CID 165162152

IUPACN-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide
SMILESCN(C)c1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1ccc2ccccc2[n+]1[O-]
InChIInChI=1S/C25H27N5O3/c1-28(2)24-14-20-17(15-29(27-20)18-8-10-19(31)11-9-18)13-21(24)26-25(32)23-12-7-16-5-3-4-6-22(16)30(23)33/h3-7,12-15,18-19,31H,8-11H2,1-2H3,(H,26,32)
InChIKeyUFOHSLIPGDQTPA-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.62
Rot. Bonds4

About N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide

N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide (PubChem CID 165162152) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide
PubChem CID165162152
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC NameN-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide
SMILESCN(C)c1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1ccc2ccccc2[n+]1[O-]
InChIInChI=1S/C25H27N5O3/c1-28(2)24-14-20-17(15-29(27-20)18-8-10-19(31)11-9-18)13-21(24)26-25(32)23-12-7-16-5-3-4-6-22(16)30(23)33/h3-7,12-15,18-19,31H,8-11H2,1-2H3,(H,26,32)
InChIKeyUFOHSLIPGDQTPA-UHFFFAOYSA-N
XLogP3.62
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide?
The IUPAC name of N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide (CID 165162152) is N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide.
What is the SMILES notation for N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide?
The canonical SMILES for N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide is CN(C)c1cc2nn(C3CCC(O)CC3)cc2cc1NC(=O)c1ccc2ccccc2[n+]1[O-].
What is the InChIKey of N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide?
The InChIKey is UFOHSLIPGDQTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-28(2)24-14-20-17(15-29(27-20)18-8-10-19(31)11-9-18)13-21(24)26-25(32)23-12-7-16-5-3-4-6-22(16)30(23)33/h3-7,12-15,18-19,31H,8-11H2,1-2H3,(H,26,32).
What are the key properties of N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide?
N-[6-(dimethylamino)-2-(4-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.62, 4 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-hydroxycyclohexyl)indazol-5-yl]-1-oxidoquinolin-1-ium-2-carboxamide is sourced from PubChem (CID 165162152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).