1-(1-methylindazol-5-yl)-1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethanol

C23H22N6O — CID 166787440

IUPAC1-(1-methylindazol-5-yl)-1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethanol
SMILESCn1cc(-c2ccc3cnc(NC(C)(O)c4ccc5c(cnn5C)c4)cc3c2)cn1
InChIInChI=1S/C23H22N6O/c1-23(30,20-6-7-21-18(9-20)12-26-29(21)3)27-22-10-17-8-15(4-5-16(17)11-24-22)19-13-25-28(2)14-19/h4-14,30H,1-3H3,(H,24,27)
InChIKeyQKNUUIBDKLCRRS-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.80
Rot. Bonds4

About 1-(1-methylindazol-5-yl)-1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethanol

1-(1-methylindazol-5-yl)-1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethanol (PubChem CID 166787440) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-(1-methylindazol-5-yl)-1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethanol.

Molecular Properties

Compound Name1-(1-methylindazol-5-yl)-1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethanol
PubChem CID166787440
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name1-(1-methylindazol-5-yl)-1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethanol
SMILESCn1cc(-c2ccc3cnc(NC(C)(O)c4ccc5c(cnn5C)c4)cc3c2)cn1
InChIInChI=1S/C23H22N6O/c1-23(30,20-6-7-21-18(9-20)12-26-29(21)3)27-22-10-17-8-15(4-5-16(17)11-24-22)19-13-25-28(2)14-19/h4-14,30H,1-3H3,(H,24,27)
InChIKeyQKNUUIBDKLCRRS-UHFFFAOYSA-N
XLogP3.80
TPSA80.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]indazole-5-carboxamide
CID 138590174
4-(2,2-dimethylpropyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperazine-1-carboxamide
CID 135251253
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-1-carboxamide
CID 168793398
(Z)-4-methyl-3-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-4-pyrrolidin-1-ylpent-2-ene-1-thiol
CID 166954545
N-[1-[3-fluoro-1-(2-fluoro-2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166702094
N-methyl-6-(1-methylpyrazol-4-yl)isoquinoline-3-carboxamide
CID 168926334
4-[1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethenyl]-1H-pyridin-2-one
CID 145392220
6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine
CID 166954289
3-(hydroxymethyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide
CID 166702449
6-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]isoquinolin-3-amine
CID 166954628
2-(4-cyclopropylpiperidin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide
CID 155241408
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-2-carbothioamide
CID 166954294

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylindazol-5-yl)-1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethanol?
The IUPAC name of 1-(1-methylindazol-5-yl)-1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethanol (CID 166787440) is 1-(1-methylindazol-5-yl)-1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethanol.
What is the SMILES notation for 1-(1-methylindazol-5-yl)-1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethanol?
The canonical SMILES for 1-(1-methylindazol-5-yl)-1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethanol is Cn1cc(-c2ccc3cnc(NC(C)(O)c4ccc5c(cnn5C)c4)cc3c2)cn1.
What is the InChIKey of 1-(1-methylindazol-5-yl)-1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethanol?
The InChIKey is QKNUUIBDKLCRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-23(30,20-6-7-21-18(9-20)12-26-29(21)3)27-22-10-17-8-15(4-5-16(17)11-24-22)19-13-25-28(2)14-19/h4-14,30H,1-3H3,(H,24,27).
What are the key properties of 1-(1-methylindazol-5-yl)-1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethanol?
1-(1-methylindazol-5-yl)-1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethanol has a molecular weight of 398.47 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylindazol-5-yl)-1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethanol is sourced from PubChem (CID 166787440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).