N-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethenyl]-6-(3H-pyrrol-4-yl)isoquinolin-3-amine

C26H33N5 — CID 166954917

About N-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethenyl]-6-(3H-pyrrol-4-yl)isoquinolin-3-amine

N-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethenyl]-6-(3H-pyrrol-4-yl)isoquinolin-3-amine (PubChem CID 166954917) has the molecular formula C26H33N5 and a molecular weight of 415.59 g/mol. Its IUPAC name is N-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethenyl]-6-(3H-pyrrol-4-yl)isoquinolin-3-amine.

Molecular Properties

• Compound Name: N-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethenyl]-6-(3H-pyrrol-4-yl)isoquinolin-3-amine
• PubChem CID: 166954917
• Molecular Formula: C26H33N5
• Molecular Weight: 415.59 g/mol
• Exact Mass: 415.27
• IUPAC Name: N-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethenyl]-6-(3H-pyrrol-4-yl)isoquinolin-3-amine
• SMILES: C=C(Nc1cc2cc(C3=CN=CC3)ccc2cn1)C1CCN(C2CCN(C)CC2)CC1
• InChI: InChI=1S/C26H33N5/c1-19(20-6-13-31(14-7-20)25-8-11-30(2)12-9-25)29-26-16-24-15-21(23-5-10-27-17-23)3-4-22(24)18-28-26/h3-4,10,15-18,20,25H,1,5-9,11-14H2,2H3,(H,28,29)
• InChIKey: IVQOMBJAYQBAEE-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 43.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.59
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethenyl]-6-(3H-pyrrol-4-yl)isoquinolin-3-amine?

The IUPAC name of N-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethenyl]-6-(3H-pyrrol-4-yl)isoquinolin-3-amine (CID 166954917) is N-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethenyl]-6-(3H-pyrrol-4-yl)isoquinolin-3-amine.

What is the SMILES notation for N-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethenyl]-6-(3H-pyrrol-4-yl)isoquinolin-3-amine?

The canonical SMILES for N-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethenyl]-6-(3H-pyrrol-4-yl)isoquinolin-3-amine is C=C(Nc1cc2cc(C3=CN=CC3)ccc2cn1)C1CCN(C2CCN(C)CC2)CC1.

What is the InChIKey of N-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethenyl]-6-(3H-pyrrol-4-yl)isoquinolin-3-amine?

The InChIKey is IVQOMBJAYQBAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5/c1-19(20-6-13-31(14-7-20)25-8-11-30(2)12-9-25)29-26-16-24-15-21(23-5-10-27-17-23)3-4-22(24)18-28-26/h3-4,10,15-18,20,25H,1,5-9,11-14H2,2H3,(H,28,29).

What are the key properties of N-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethenyl]-6-(3H-pyrrol-4-yl)isoquinolin-3-amine?

N-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethenyl]-6-(3H-pyrrol-4-yl)isoquinolin-3-amine has a molecular weight of 415.59 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethenyl]-6-(3H-pyrrol-4-yl)isoquinolin-3-amine is sourced from PubChem (CID 166954917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).