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

C30H33N5O4 — CID 73389103

IUPAC[4-[[6-[1-(2-hydroxycyclohexyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2cc(-c3cnn(C4CCCCC4O)c3)ccc2cn1
InChIInChI=1S/C30H33N5O4/c1-38-24-17-34(18-24)30(37)20-9-10-25(28(12-20)39-2)33-29-13-22-11-19(7-8-21(22)14-31-29)23-15-32-35(16-23)26-5-3-4-6-27(26)36/h7-16,24,26-27,36H,3-6,17-18H2,1-2H3,(H,31,33)
InChIKeyJMEREKCTSPIZOW-UHFFFAOYSA-N
MW527.63 g/mol
LogP4.80
Rot. Bonds7

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

[4-[[6-[1-(2-hydroxycyclohexyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone (PubChem CID 73389103) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is [4-[[6-[1-(2-hydroxycyclohexyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[6-[1-(2-hydroxycyclohexyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone
PubChem CID73389103
Molecular FormulaC30H33N5O4
Molecular Weight527.63 g/mol
Exact Mass527.25
IUPAC Name[4-[[6-[1-(2-hydroxycyclohexyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2cc(-c3cnn(C4CCCCC4O)c3)ccc2cn1
InChIInChI=1S/C30H33N5O4/c1-38-24-17-34(18-24)30(37)20-9-10-25(28(12-20)39-2)33-29-13-22-11-19(7-8-21(22)14-31-29)23-15-32-35(16-23)26-5-3-4-6-27(26)36/h7-16,24,26-27,36H,3-6,17-18H2,1-2H3,(H,31,33)
InChIKeyJMEREKCTSPIZOW-UHFFFAOYSA-N
XLogP4.80
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 54.80
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-hydroxybutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone
CID 73389598
(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
4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzaldehyde
CID 122603535
6-(1-cyclopropylpyrazol-4-yl)-N-methylisoquinolin-3-amine
CID 145392399
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
[4-[(6-chloropyrazin-2-yl)amino]-3-methoxyphenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 59662157
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-1-carboxamide
CID 168793398
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-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 168859302
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[3-methoxy-4-[(6-methylpyrazin-2-yl)amino]phenyl]methanone
CID 70925189
N-fluoro-2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline
CID 156756104

Frequently Asked Questions

What is the IUPAC name of [4-[[6-[1-(2-hydroxycyclohexyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
The IUPAC name of [4-[[6-[1-(2-hydroxycyclohexyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone (CID 73389103) is [4-[[6-[1-(2-hydroxycyclohexyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone.
What is the SMILES notation for [4-[[6-[1-(2-hydroxycyclohexyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
The canonical SMILES for [4-[[6-[1-(2-hydroxycyclohexyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone is COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2cc(-c3cnn(C4CCCCC4O)c3)ccc2cn1.
What is the InChIKey of [4-[[6-[1-(2-hydroxycyclohexyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
The InChIKey is JMEREKCTSPIZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-38-24-17-34(18-24)30(37)20-9-10-25(28(12-20)39-2)33-29-13-22-11-19(7-8-21(22)14-31-29)23-15-32-35(16-23)26-5-3-4-6-27(26)36/h7-16,24,26-27,36H,3-6,17-18H2,1-2H3,(H,31,33).
What are the key properties of [4-[[6-[1-(2-hydroxycyclohexyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
[4-[[6-[1-(2-hydroxycyclohexyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone has a molecular weight of 527.63 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-[1-(2-hydroxycyclohexyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone is sourced from PubChem (CID 73389103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).