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

C25H31N5 — CID 166954882

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

N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine (PubChem CID 166954882) has the molecular formula C25H31N5 and a molecular weight of 401.56 g/mol. Its IUPAC name is N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine.

Molecular Properties

• Compound Name: N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine
• PubChem CID: 166954882
• Molecular Formula: C25H31N5
• Molecular Weight: 401.56 g/mol
• Exact Mass: 401.26
• IUPAC Name: N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine
• SMILES: C=C(Nc1cc2cc(-c3cn[nH]c3)ccc2cn1)C1CCN(CC2(C)CCC2)CC1
• InChI: InChI=1S/C25H31N5/c1-18(19-6-10-30(11-7-19)17-25(2)8-3-9-25)29-24-13-22-12-20(23-15-27-28-16-23)4-5-21(22)14-26-24/h4-5,12-16,19H,1,3,6-11,17H2,2H3,(H,26,29)(H,27,28)
• InChIKey: VHTRRUXWORSYCT-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.56
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine (CID 166954882) is N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine.

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

The canonical SMILES for N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cn[nH]c3)ccc2cn1)C1CCN(CC2(C)CCC2)CC1.

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

The InChIKey is VHTRRUXWORSYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5/c1-18(19-6-10-30(11-7-19)17-25(2)8-3-9-25)29-24-13-22-12-20(23-15-27-28-16-23)4-5-21(22)14-26-24/h4-5,12-16,19H,1,3,6-11,17H2,2H3,(H,26,29)(H,27,28).

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

N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine has a molecular weight of 401.56 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine is sourced from PubChem (CID 166954882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).