4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzaldehyde

C24H24N4O3 — CID 122603535

IUPAC4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1
InChIInChI=1S/C24H24N4O3/c1-24(2,30)15-28-13-20(12-26-28)17-5-6-18-11-25-23(10-19(18)9-17)27-21-7-4-16(14-29)8-22(21)31-3/h4-14,30H,15H2,1-3H3,(H,25,27)
InChIKeyQIBPXCZNCYHAJQ-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.43
Rot. Bonds7

About 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzaldehyde

4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzaldehyde (PubChem CID 122603535) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzaldehyde
PubChem CID122603535
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1
InChIInChI=1S/C24H24N4O3/c1-24(2,30)15-28-13-20(12-26-28)17-5-6-18-11-25-23(10-19(18)9-17)27-21-7-4-16(14-29)8-22(21)31-3/h4-14,30H,15H2,1-3H3,(H,25,27)
InChIKeyQIBPXCZNCYHAJQ-UHFFFAOYSA-N
XLogP4.43
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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
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
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
(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-[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
[4-[[6-[1-(2-hydroxycyclohexyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone
CID 73389103
6-(2-methoxyanilino)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylic acid
CID 118914248
4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzaldehyde
CID 167428511
propan-2-yl 6-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 66546349
4-(2,2-dimethylpropyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperazine-1-carboxamide
CID 135251253

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzaldehyde?
The IUPAC name of 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzaldehyde (CID 122603535) is 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1.
What is the InChIKey of 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzaldehyde?
The InChIKey is QIBPXCZNCYHAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-24(2,30)15-28-13-20(12-26-28)17-5-6-18-11-25-23(10-19(18)9-17)27-21-7-4-16(14-29)8-22(21)31-3/h4-14,30H,15H2,1-3H3,(H,25,27).
What are the key properties of 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzaldehyde?
4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzaldehyde has a molecular weight of 416.48 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzaldehyde is sourced from PubChem (CID 122603535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).