N-[1-[6-[1-(methylamino)ethenyl]-3-pyridinyl]ethenyl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-amine

C28H31N7 — CID 166786946

IUPACN-[1-[6-[1-(methylamino)ethenyl]-3-pyridinyl]ethenyl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnn(C4CCN(C)CC4)c3)ccc2cn1)c1ccc(C(=C)NC)nc1
InChIInChI=1S/C28H31N7/c1-19(22-7-8-27(30-15-22)20(2)29-3)33-28-14-24-13-21(5-6-23(24)16-31-28)25-17-32-35(18-25)26-9-11-34(4)12-10-26/h5-8,13-18,26,29H,1-2,9-12H2,3-4H3,(H,31,33)
InChIKeyWSHIMYMJHBLXSZ-UHFFFAOYSA-N
MW465.61 g/mol
LogP5.03
Rot. Bonds7

About N-[1-[6-[1-(methylamino)ethenyl]-3-pyridinyl]ethenyl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-amine

N-[1-[6-[1-(methylamino)ethenyl]-3-pyridinyl]ethenyl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-amine (PubChem CID 166786946) has the molecular formula C28H31N7 and a molecular weight of 465.61 g/mol. Its IUPAC name is N-[1-[6-[1-(methylamino)ethenyl]-3-pyridinyl]ethenyl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-amine.

Molecular Properties

Compound NameN-[1-[6-[1-(methylamino)ethenyl]-3-pyridinyl]ethenyl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-amine
PubChem CID166786946
Molecular FormulaC28H31N7
Molecular Weight465.61 g/mol
Exact Mass465.26
IUPAC NameN-[1-[6-[1-(methylamino)ethenyl]-3-pyridinyl]ethenyl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnn(C4CCN(C)CC4)c3)ccc2cn1)c1ccc(C(=C)NC)nc1
InChIInChI=1S/C28H31N7/c1-19(22-7-8-27(30-15-22)20(2)29-3)33-28-14-24-13-21(5-6-23(24)16-31-28)25-17-32-35(18-25)26-9-11-34(4)12-10-26/h5-8,13-18,26,29H,1-2,9-12H2,3-4H3,(H,31,33)
InChIKeyWSHIMYMJHBLXSZ-UHFFFAOYSA-N
XLogP5.03
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.61
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-[6-[1-(methylamino)ethenyl]-3-pyridinyl]ethenyl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[1-(methylamino)ethenyl]-3-pyridinyl]ethenyl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-amine?
The IUPAC name of N-[1-[6-[1-(methylamino)ethenyl]-3-pyridinyl]ethenyl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-amine (CID 166786946) is N-[1-[6-[1-(methylamino)ethenyl]-3-pyridinyl]ethenyl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-amine.
What is the SMILES notation for N-[1-[6-[1-(methylamino)ethenyl]-3-pyridinyl]ethenyl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-amine?
The canonical SMILES for N-[1-[6-[1-(methylamino)ethenyl]-3-pyridinyl]ethenyl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cnn(C4CCN(C)CC4)c3)ccc2cn1)c1ccc(C(=C)NC)nc1.
What is the InChIKey of N-[1-[6-[1-(methylamino)ethenyl]-3-pyridinyl]ethenyl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-amine?
The InChIKey is WSHIMYMJHBLXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7/c1-19(22-7-8-27(30-15-22)20(2)29-3)33-28-14-24-13-21(5-6-23(24)16-31-28)25-17-32-35(18-25)26-9-11-34(4)12-10-26/h5-8,13-18,26,29H,1-2,9-12H2,3-4H3,(H,31,33).
What are the key properties of N-[1-[6-[1-(methylamino)ethenyl]-3-pyridinyl]ethenyl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-amine?
N-[1-[6-[1-(methylamino)ethenyl]-3-pyridinyl]ethenyl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-amine has a molecular weight of 465.61 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[1-(methylamino)ethenyl]-3-pyridinyl]ethenyl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-amine is sourced from PubChem (CID 166786946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).