N-[1-[4-(piperidin-4-ylmethyl)phenyl]ethenyl]-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine

C29H33N5 — CID 166786843

IUPACN-[1-[4-(piperidin-4-ylmethyl)phenyl]ethenyl]-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnn(C(C)C)c3)ccc2cn1)c1ccc(CC2CCNCC2)cc1
InChIInChI=1S/C29H33N5/c1-20(2)34-19-28(18-32-34)25-8-9-26-17-31-29(16-27(26)15-25)33-21(3)24-6-4-22(5-7-24)14-23-10-12-30-13-11-23/h4-9,15-20,23,30H,3,10-14H2,1-2H3,(H,31,33)
InChIKeyXRWIMCMLKXWULR-UHFFFAOYSA-N
MW451.62 g/mol
LogP6.30
Rot. Bonds7

About N-[1-[4-(piperidin-4-ylmethyl)phenyl]ethenyl]-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine

N-[1-[4-(piperidin-4-ylmethyl)phenyl]ethenyl]-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine (PubChem CID 166786843) has the molecular formula C29H33N5 and a molecular weight of 451.62 g/mol. Its IUPAC name is N-[1-[4-(piperidin-4-ylmethyl)phenyl]ethenyl]-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-[1-[4-(piperidin-4-ylmethyl)phenyl]ethenyl]-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine
PubChem CID166786843
Molecular FormulaC29H33N5
Molecular Weight451.62 g/mol
Exact Mass451.27
IUPAC NameN-[1-[4-(piperidin-4-ylmethyl)phenyl]ethenyl]-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnn(C(C)C)c3)ccc2cn1)c1ccc(CC2CCNCC2)cc1
InChIInChI=1S/C29H33N5/c1-20(2)34-19-28(18-32-34)25-8-9-26-17-31-29(16-27(26)15-25)33-21(3)24-6-4-22(5-7-24)14-23-10-12-30-13-11-23/h4-9,15-20,23,30H,3,10-14H2,1-2H3,(H,31,33)
InChIKeyXRWIMCMLKXWULR-UHFFFAOYSA-N
XLogP6.30
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-ethenylphenyl)methyl]piperidine;N-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine
CID 145392290
2-piperidin-4-yloxy-N-[6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 134444263
6-(2,3-dimethylimidazol-4-yl)-N-[1-[2-(piperidin-4-ylmethyl)-4-pyridinyl]ethenyl]isoquinolin-3-amine
CID 166786868
6-[(3E)-penta-1,3-dien-3-yl]-N-[1-[3-(piperidin-4-ylmethyl)phenyl]ethenyl]isoquinolin-3-amine
CID 145392240
N-[1-[4-(2-methylpropyl)phenyl]ethenyl]-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-amine
CID 166787118
N-[6-(piperidin-4-ylmethyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 71220844
N-[1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 142575205
4-[1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethenyl]-1H-pyridin-2-one
CID 145392220
5-[3-[1-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine
CID 166786936
N-[1-[6-[1-(methylamino)ethenyl]-3-pyridinyl]ethenyl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-amine
CID 166786946
N-[1-[1-(4-methylpentyl)piperidin-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166954940
2-[4-[1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethenyl]piperidin-1-yl]ethanol
CID 166702386

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(piperidin-4-ylmethyl)phenyl]ethenyl]-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine?
The IUPAC name of N-[1-[4-(piperidin-4-ylmethyl)phenyl]ethenyl]-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine (CID 166786843) is N-[1-[4-(piperidin-4-ylmethyl)phenyl]ethenyl]-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine.
What is the SMILES notation for N-[1-[4-(piperidin-4-ylmethyl)phenyl]ethenyl]-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine?
The canonical SMILES for N-[1-[4-(piperidin-4-ylmethyl)phenyl]ethenyl]-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cnn(C(C)C)c3)ccc2cn1)c1ccc(CC2CCNCC2)cc1.
What is the InChIKey of N-[1-[4-(piperidin-4-ylmethyl)phenyl]ethenyl]-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine?
The InChIKey is XRWIMCMLKXWULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5/c1-20(2)34-19-28(18-32-34)25-8-9-26-17-31-29(16-27(26)15-25)33-21(3)24-6-4-22(5-7-24)14-23-10-12-30-13-11-23/h4-9,15-20,23,30H,3,10-14H2,1-2H3,(H,31,33).
What are the key properties of N-[1-[4-(piperidin-4-ylmethyl)phenyl]ethenyl]-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine?
N-[1-[4-(piperidin-4-ylmethyl)phenyl]ethenyl]-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine has a molecular weight of 451.62 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(piperidin-4-ylmethyl)phenyl]ethenyl]-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine is sourced from PubChem (CID 166786843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).