[4-[[6-[1-(2-hydroxybutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone

C28H31N5O4 — CID 73389598

IUPAC[4-[[6-[1-(2-hydroxybutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone
SMILESCCC(O)Cn1cc(-c2ccc3cnc(Nc4ccc(C(=O)N5CC(OC)C5)cc4OC)cc3c2)cn1
InChIInChI=1S/C28H31N5O4/c1-4-23(34)15-33-14-22(13-30-33)18-5-6-20-12-29-27(11-21(20)9-18)31-25-8-7-19(10-26(25)37-3)28(35)32-16-24(17-32)36-2/h5-14,23-24,34H,4,15-17H2,1-3H3,(H,29,31)
InChIKeyLLGGCJLUMFLBSI-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.09
Rot. Bonds9

About [4-[[6-[1-(2-hydroxybutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone

[4-[[6-[1-(2-hydroxybutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone (PubChem CID 73389598) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is [4-[[6-[1-(2-hydroxybutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[6-[1-(2-hydroxybutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone
PubChem CID73389598
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name[4-[[6-[1-(2-hydroxybutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone
SMILESCCC(O)Cn1cc(-c2ccc3cnc(Nc4ccc(C(=O)N5CC(OC)C5)cc4OC)cc3c2)cn1
InChIInChI=1S/C28H31N5O4/c1-4-23(34)15-33-14-22(13-30-33)18-5-6-20-12-29-27(11-21(20)9-18)31-25-8-7-19(10-26(25)37-3)28(35)32-16-24(17-32)36-2/h5-14,23-24,34H,4,15-17H2,1-3H3,(H,29,31)
InChIKeyLLGGCJLUMFLBSI-UHFFFAOYSA-N
XLogP4.09
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(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-hydroxycyclohexyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone
CID 73389103
4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzaldehyde
CID 122603535
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-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-amine
CID 73388688
(3-methoxyazetidin-1-yl)-[3-methoxy-4-[[2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]methanone
CID 66548103
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
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-[2-[2-methoxy-4-(3-methoxyazetidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146305243
[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone
CID 118660876
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-[4-[3-(difluoromethoxy)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146304939

Frequently Asked Questions

What is the IUPAC name of [4-[[6-[1-(2-hydroxybutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
The IUPAC name of [4-[[6-[1-(2-hydroxybutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone (CID 73389598) is [4-[[6-[1-(2-hydroxybutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone.
What is the SMILES notation for [4-[[6-[1-(2-hydroxybutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
The canonical SMILES for [4-[[6-[1-(2-hydroxybutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone is CCC(O)Cn1cc(-c2ccc3cnc(Nc4ccc(C(=O)N5CC(OC)C5)cc4OC)cc3c2)cn1.
What is the InChIKey of [4-[[6-[1-(2-hydroxybutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
The InChIKey is LLGGCJLUMFLBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-4-23(34)15-33-14-22(13-30-33)18-5-6-20-12-29-27(11-21(20)9-18)31-25-8-7-19(10-26(25)37-3)28(35)32-16-24(17-32)36-2/h5-14,23-24,34H,4,15-17H2,1-3H3,(H,29,31).
What are the key properties of [4-[[6-[1-(2-hydroxybutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
[4-[[6-[1-(2-hydroxybutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone has a molecular weight of 501.59 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-[1-(2-hydroxybutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone is sourced from PubChem (CID 73389598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).