1-[4-[3-[2-methoxy-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol

C29H31N7O2 — CID 118283449

IUPAC1-[4-[3-[2-methoxy-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1cc(-c2nnc3n2CCCC3)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1
InChIInChI=1S/C29H31N7O2/c1-29(2,37)18-35-17-23(16-31-35)19-7-8-21-15-30-26(14-22(21)12-19)32-24-10-9-20(13-25(24)38-3)28-34-33-27-6-4-5-11-36(27)28/h7-10,12-17,37H,4-6,11,18H2,1-3H3,(H,30,32)
InChIKeyLHETZDCVVKXVOC-UHFFFAOYSA-N
MW509.61 g/mol
LogP5.22
Rot. Bonds7

About 1-[4-[3-[2-methoxy-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[3-[2-methoxy-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 118283449) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 1-[4-[3-[2-methoxy-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[3-[2-methoxy-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID118283449
Molecular FormulaC29H31N7O2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC Name1-[4-[3-[2-methoxy-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1cc(-c2nnc3n2CCCC3)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1
InChIInChI=1S/C29H31N7O2/c1-29(2,37)18-35-17-23(16-31-35)19-7-8-21-15-30-26(14-22(21)12-19)32-24-10-9-20(13-25(24)38-3)28-34-33-27-6-4-5-11-36(27)28/h7-10,12-17,37H,4-6,11,18H2,1-3H3,(H,30,32)
InChIKeyLHETZDCVVKXVOC-UHFFFAOYSA-N
XLogP5.22
TPSA102.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[3-[2-methoxy-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzaldehyde
CID 122603535
1-[4-[7-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1,6-naphthyridin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 73388690
1-[4-[3-[4-(2,3-dimethylimidazol-4-yl)-3-fluoro-2-methoxyanilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 73388694
N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-amine
CID 73388688
N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]isoquinolin-3-amine
CID 134266284
N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]isoquinolin-3-amine
CID 73388432
(3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(methoxymethylsulfanylmethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone
CID 134476924
[4-[[6-[1-(2-hydroxybutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone
CID 73389598
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-1-carboxamide
CID 168793398
2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]ethanol
CID 94267593
4-(2,2-dimethylpropyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperazine-1-carboxamide
CID 135251253
6-(2-methoxyanilino)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylic acid
CID 118914248

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-methoxy-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[3-[2-methoxy-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol (CID 118283449) is 1-[4-[3-[2-methoxy-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[3-[2-methoxy-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[3-[2-methoxy-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol is COc1cc(-c2nnc3n2CCCC3)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1.
What is the InChIKey of 1-[4-[3-[2-methoxy-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is LHETZDCVVKXVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-29(2,37)18-35-17-23(16-31-35)19-7-8-21-15-30-26(14-22(21)12-19)32-24-10-9-20(13-25(24)38-3)28-34-33-27-6-4-5-11-36(27)28/h7-10,12-17,37H,4-6,11,18H2,1-3H3,(H,30,32).
What are the key properties of 1-[4-[3-[2-methoxy-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[3-[2-methoxy-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 509.61 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-methoxy-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 118283449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).