3-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-1-oxidoquinolin-1-ium

C23H23N3O2 — CID 170548642

IUPAC3-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-1-oxidoquinolin-1-ium
SMILESCc1ccc2c(cnn2C2CCCCO2)c1-c1c(C)c[n+]([O-])c2ccccc12
InChIInChI=1S/C23H23N3O2/c1-15-10-11-20-18(13-24-26(20)21-9-5-6-12-28-21)22(15)23-16(2)14-25(27)19-8-4-3-7-17(19)23/h3-4,7-8,10-11,13-14,21H,5-6,9,12H2,1-2H3
InChIKeyQPURTNYFPNNXJX-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.81
Rot. Bonds2

About 3-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-1-oxidoquinolin-1-ium

3-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-1-oxidoquinolin-1-ium (PubChem CID 170548642) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-1-oxidoquinolin-1-ium.

Molecular Properties

Compound Name3-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-1-oxidoquinolin-1-ium
PubChem CID170548642
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name3-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-1-oxidoquinolin-1-ium
SMILESCc1ccc2c(cnn2C2CCCCO2)c1-c1c(C)c[n+]([O-])c2ccccc12
InChIInChI=1S/C23H23N3O2/c1-15-10-11-20-18(13-24-26(20)21-9-5-6-12-28-21)22(15)23-16(2)14-25(27)19-8-4-3-7-17(19)23/h3-4,7-8,10-11,13-14,21H,5-6,9,12H2,1-2H3
InChIKeyQPURTNYFPNNXJX-UHFFFAOYSA-N
XLogP4.81
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

4-bromo-5-methyl-1-(oxan-2-yl)indazole
CID 71307646
7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidine
CID 175883643
[1-(oxan-2-yl)indazol-4-yl]boronic acid
CID 118993474
[1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid
CID 125117039
1-[(2S)-oxan-2-yl]indazole
CID 124562379
N-(6-chloro-5-iodo-2-methylpyrimidin-4-yl)-5-methyl-1-(oxan-2-yl)indazol-4-amine
CID 176655147
2-fluoro-6-methoxyphenol;5-methyl-1-(oxan-2-yl)indazol-4-ol
CID 175183046
methyl 2-(2-amino-3-pyridinyl)-5-methoxy-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]pyrimidine-4-carboxylate
CID 170346549
4-ethynyl-1-(oxan-2-yl)indazole
CID 155167654
4-chloro-1-[(2R)-oxan-2-yl]pyrazolo[4,5-c]pyridine
CID 129373246
cis-(1S,3R)-3-[4-methyl-1-(oxan-2-yl)indazol-5-yl]oxycyclohexan-1-amine
CID 69436428
4-bromo-5-ethoxy-6-methyl-1-(oxan-2-yl)indazole;methanol
CID 171613304

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-1-oxidoquinolin-1-ium?
The IUPAC name of 3-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-1-oxidoquinolin-1-ium (CID 170548642) is 3-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-1-oxidoquinolin-1-ium.
What is the SMILES notation for 3-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-1-oxidoquinolin-1-ium?
The canonical SMILES for 3-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-1-oxidoquinolin-1-ium is Cc1ccc2c(cnn2C2CCCCO2)c1-c1c(C)c[n+]([O-])c2ccccc12.
What is the InChIKey of 3-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-1-oxidoquinolin-1-ium?
The InChIKey is QPURTNYFPNNXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-15-10-11-20-18(13-24-26(20)21-9-5-6-12-28-21)22(15)23-16(2)14-25(27)19-8-4-3-7-17(19)23/h3-4,7-8,10-11,13-14,21H,5-6,9,12H2,1-2H3.
What are the key properties of 3-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-1-oxidoquinolin-1-ium?
3-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-1-oxidoquinolin-1-ium has a molecular weight of 373.46 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-1-oxidoquinolin-1-ium is sourced from PubChem (CID 170548642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).