6-(1-methylpyrazol-4-yl)-N-[1-[1-(3-pyrrolidin-1-ylprop-1-en-2-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine

C27H34N6 — CID 166954852

IUPAC6-(1-methylpyrazol-4-yl)-N-[1-[1-(3-pyrrolidin-1-ylprop-1-en-2-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)C1CCN(C(=C)CN2CCCC2)CC1
InChIInChI=1S/C27H34N6/c1-20(18-32-10-4-5-11-32)33-12-8-22(9-13-33)21(2)30-27-15-25-14-23(6-7-24(25)16-28-27)26-17-29-31(3)19-26/h6-7,14-17,19,22H,1-2,4-5,8-13,18H2,3H3,(H,28,30)
InChIKeyCMHGUIBVCFLNPW-UHFFFAOYSA-N
MW442.61 g/mol
LogP4.88
Rot. Bonds7

About 6-(1-methylpyrazol-4-yl)-N-[1-[1-(3-pyrrolidin-1-ylprop-1-en-2-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine

6-(1-methylpyrazol-4-yl)-N-[1-[1-(3-pyrrolidin-1-ylprop-1-en-2-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine (PubChem CID 166954852) has the molecular formula C27H34N6 and a molecular weight of 442.61 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-N-[1-[1-(3-pyrrolidin-1-ylprop-1-en-2-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)-N-[1-[1-(3-pyrrolidin-1-ylprop-1-en-2-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
PubChem CID166954852
Molecular FormulaC27H34N6
Molecular Weight442.61 g/mol
Exact Mass442.28
IUPAC Name6-(1-methylpyrazol-4-yl)-N-[1-[1-(3-pyrrolidin-1-ylprop-1-en-2-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)C1CCN(C(=C)CN2CCCC2)CC1
InChIInChI=1S/C27H34N6/c1-20(18-32-10-4-5-11-32)33-12-8-22(9-13-33)21(2)30-27-15-25-14-23(6-7-24(25)16-28-27)26-17-29-31(3)19-26/h6-7,14-17,19,22H,1-2,4-5,8-13,18H2,3H3,(H,28,30)
InChIKeyCMHGUIBVCFLNPW-UHFFFAOYSA-N
XLogP4.88
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(1-methylpyrazol-4-yl)-N-[1-[1-(3-pyrrolidin-1-ylprop-1-en-2-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine with MolForge

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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
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-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
CID 166955007
N-[1-[1-(4-methylpentyl)piperidin-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166954940
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
2-(4-cyclopropylpiperidin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide
CID 155241408
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-1-carboxamide
CID 168793398
6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine
CID 166954289
N-[1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 142575205
N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine
CID 166954882
N-[1-(1-methylpiperidin-4-yl)ethenyl]-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine
CID 138580015

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)-N-[1-[1-(3-pyrrolidin-1-ylprop-1-en-2-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine?
The IUPAC name of 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) is 6-(1-methylpyrazol-4-yl)-N-[1-[1-(3-pyrrolidin-1-ylprop-1-en-2-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-N-[1-[1-(3-pyrrolidin-1-ylprop-1-en-2-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)-N-[1-[1-(3-pyrrolidin-1-ylprop-1-en-2-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)C1CCN(C(=C)CN2CCCC2)CC1.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-N-[1-[1-(3-pyrrolidin-1-ylprop-1-en-2-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine?
The InChIKey is CMHGUIBVCFLNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6/c1-20(18-32-10-4-5-11-32)33-12-8-22(9-13-33)21(2)30-27-15-25-14-23(6-7-24(25)16-28-27)26-17-29-31(3)19-26/h6-7,14-17,19,22H,1-2,4-5,8-13,18H2,3H3,(H,28,30).
What are the key properties of 6-(1-methylpyrazol-4-yl)-N-[1-[1-(3-pyrrolidin-1-ylprop-1-en-2-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine?
6-(1-methylpyrazol-4-yl)-N-[1-[1-(3-pyrrolidin-1-ylprop-1-en-2-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine has a molecular weight of 442.61 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazol-4-yl)-N-[1-[1-(3-pyrrolidin-1-ylprop-1-en-2-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine is sourced from PubChem (CID 166954852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).