N-[1-[1-(4-methylpentyl)piperidin-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine

C26H35N5 — CID 166954940

IUPACN-[1-[1-(4-methylpentyl)piperidin-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)C1CCN(CCCC(C)C)CC1
InChIInChI=1S/C26H35N5/c1-19(2)6-5-11-31-12-9-21(10-13-31)20(3)29-26-15-24-14-22(7-8-23(24)16-27-26)25-17-28-30(4)18-25/h7-8,14-19,21H,3,5-6,9-13H2,1-2,4H3,(H,27,29)
InChIKeyUAQIEWJTGITOLY-UHFFFAOYSA-N
MW417.60 g/mol
LogP5.71
Rot. Bonds8

About N-[1-[1-(4-methylpentyl)piperidin-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine

N-[1-[1-(4-methylpentyl)piperidin-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine (PubChem CID 166954940) has the molecular formula C26H35N5 and a molecular weight of 417.60 g/mol. Its IUPAC name is N-[1-[1-(4-methylpentyl)piperidin-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-[1-[1-(4-methylpentyl)piperidin-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
PubChem CID166954940
Molecular FormulaC26H35N5
Molecular Weight417.60 g/mol
Exact Mass417.29
IUPAC NameN-[1-[1-(4-methylpentyl)piperidin-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)C1CCN(CCCC(C)C)CC1
InChIInChI=1S/C26H35N5/c1-19(2)6-5-11-31-12-9-21(10-13-31)20(3)29-26-15-24-14-22(7-8-23(24)16-27-26)25-17-28-30(4)18-25/h7-8,14-19,21H,3,5-6,9-13H2,1-2,4H3,(H,27,29)
InChIKeyUAQIEWJTGITOLY-UHFFFAOYSA-N
XLogP5.71
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethenyl]piperidin-1-yl]ethanol
CID 166702386
6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
CID 166955007
6-(1-methylpyrazol-4-yl)-N-[1-[1-(3-pyrrolidin-1-ylprop-1-en-2-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
CID 166954852
N-[1-(1-cyclopropylpiperidin-4-yl)ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166954586
6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
CID 166954965
6-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]isoquinolin-3-amine
CID 166954628
6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine
CID 166954289
2-(4-cyclopropylpiperidin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide
CID 155241408
N-[1-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166954663
6-(1-methylpyrazol-4-yl)-N-[(3Z)-3-[1-(1-propan-2-ylpiperidin-4-yl)propylideneamino]penta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen
CID 154654901
6-(2,3-dimethylimidazol-4-yl)-N-[1-[4-fluoro-1-(4-methylpentyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
CID 166954745
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-1-carboxamide
CID 168793398

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4-methylpentyl)piperidin-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine?
The IUPAC name of N-[1-[1-(4-methylpentyl)piperidin-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine (CID 166954940) is N-[1-[1-(4-methylpentyl)piperidin-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine.
What is the SMILES notation for N-[1-[1-(4-methylpentyl)piperidin-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine?
The canonical SMILES for N-[1-[1-(4-methylpentyl)piperidin-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)C1CCN(CCCC(C)C)CC1.
What is the InChIKey of N-[1-[1-(4-methylpentyl)piperidin-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine?
The InChIKey is UAQIEWJTGITOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5/c1-19(2)6-5-11-31-12-9-21(10-13-31)20(3)29-26-15-24-14-22(7-8-23(24)16-27-26)25-17-28-30(4)18-25/h7-8,14-19,21H,3,5-6,9-13H2,1-2,4H3,(H,27,29).
What are the key properties of N-[1-[1-(4-methylpentyl)piperidin-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine?
N-[1-[1-(4-methylpentyl)piperidin-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine has a molecular weight of 417.60 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4-methylpentyl)piperidin-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine is sourced from PubChem (CID 166954940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).