N-[1-[3-(1-methylpiperidin-4-yl)phenyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine

C30H34N6 — CID 142575593

About N-[1-[3-(1-methylpiperidin-4-yl)phenyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine

N-[1-[3-(1-methylpiperidin-4-yl)phenyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine (PubChem CID 142575593) has the molecular formula C30H34N6 and a molecular weight of 478.64 g/mol. Its IUPAC name is N-[1-[3-(1-methylpiperidin-4-yl)phenyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine.

Molecular Properties

• Compound Name: N-[1-[3-(1-methylpiperidin-4-yl)phenyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine
• PubChem CID: 142575593
• Molecular Formula: C30H34N6
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.28
• IUPAC Name: N-[1-[3-(1-methylpiperidin-4-yl)phenyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine
• SMILES: C=C(Nc1cc2cc(-c3cncc(NC(C)C)n3)ccc2cn1)c1cccc(C2CCN(C)CC2)c1
• InChI: InChI=1S/C30H34N6/c1-20(2)33-30-19-31-18-28(35-30)25-8-9-26-17-32-29(16-27(26)15-25)34-21(3)23-6-5-7-24(14-23)22-10-12-36(4)13-11-22/h5-9,14-20,22H,3,10-13H2,1-2,4H3,(H,32,34)(H,33,35)
• InChIKey: HUXHEKDOWZJTKX-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 65.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(1-methylpiperidin-4-yl)phenyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine?

The IUPAC name of N-[1-[3-(1-methylpiperidin-4-yl)phenyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine (CID 142575593) is N-[1-[3-(1-methylpiperidin-4-yl)phenyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine.

What is the SMILES notation for N-[1-[3-(1-methylpiperidin-4-yl)phenyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine?

The canonical SMILES for N-[1-[3-(1-methylpiperidin-4-yl)phenyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cncc(NC(C)C)n3)ccc2cn1)c1cccc(C2CCN(C)CC2)c1.

What is the InChIKey of N-[1-[3-(1-methylpiperidin-4-yl)phenyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine?

The InChIKey is HUXHEKDOWZJTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6/c1-20(2)33-30-19-31-18-28(35-30)25-8-9-26-17-32-29(16-27(26)15-25)34-21(3)23-6-5-7-24(14-23)22-10-12-36(4)13-11-22/h5-9,14-20,22H,3,10-13H2,1-2,4H3,(H,32,34)(H,33,35).

What are the key properties of N-[1-[3-(1-methylpiperidin-4-yl)phenyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine?

N-[1-[3-(1-methylpiperidin-4-yl)phenyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine has a molecular weight of 478.64 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(1-methylpiperidin-4-yl)phenyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine is sourced from PubChem (CID 142575593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).