N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine

C26H33N5 — CID 166954914

About N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine

N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine (PubChem CID 166954914) has the molecular formula C26H33N5 and a molecular weight of 415.59 g/mol. Its IUPAC name is N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine.

Molecular Properties

• Compound Name: N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
• PubChem CID: 166954914
• Molecular Formula: C26H33N5
• Molecular Weight: 415.59 g/mol
• Exact Mass: 415.27
• IUPAC Name: N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
• SMILES: C=C(Nc1cc2cc(-c3cncn3C)ccc2cn1)C1CCN(CC2(C)CCC2)CC1
• InChI: InChI=1S/C26H33N5/c1-19(20-7-11-31(12-8-20)17-26(2)9-4-10-26)29-25-14-23-13-21(5-6-22(23)15-28-25)24-16-27-18-30(24)3/h5-6,13-16,18,20H,1,4,7-12,17H2,2-3H3,(H,28,29)
• InChIKey: AFBOVCRROWPMOG-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 45.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.59
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine?

The IUPAC name of N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine (CID 166954914) is N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine.

What is the SMILES notation for N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine?

The canonical SMILES for N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cncn3C)ccc2cn1)C1CCN(CC2(C)CCC2)CC1.

What is the InChIKey of N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine?

The InChIKey is AFBOVCRROWPMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5/c1-19(20-7-11-31(12-8-20)17-26(2)9-4-10-26)29-25-14-23-13-21(5-6-22(23)15-28-25)24-16-27-18-30(24)3/h5-6,13-16,18,20H,1,4,7-12,17H2,2-3H3,(H,28,29).

What are the key properties of N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine?

N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine has a molecular weight of 415.59 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine is sourced from PubChem (CID 166954914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).