N-[cyclopropylidene-[3-(4-methylpiperidin-1-yl)cyclobutyl]methyl]-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine

C28H34N4 — CID 166954799

About N-[cyclopropylidene-[3-(4-methylpiperidin-1-yl)cyclobutyl]methyl]-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine

N-[cyclopropylidene-[3-(4-methylpiperidin-1-yl)cyclobutyl]methyl]-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine (PubChem CID 166954799) has the molecular formula C28H34N4 and a molecular weight of 426.61 g/mol. Its IUPAC name is N-[cyclopropylidene-[3-(4-methylpiperidin-1-yl)cyclobutyl]methyl]-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine.

Molecular Properties

• Compound Name: N-[cyclopropylidene-[3-(4-methylpiperidin-1-yl)cyclobutyl]methyl]-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine
• PubChem CID: 166954799
• Molecular Formula: C28H34N4
• Molecular Weight: 426.61 g/mol
• Exact Mass: 426.28
• IUPAC Name: N-[cyclopropylidene-[3-(4-methylpiperidin-1-yl)cyclobutyl]methyl]-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine
• SMILES: CC1=NC=C(c2ccc3cnc(NC(=C4CC4)C4CC(N5CCC(C)CC5)C4)cc3c2)C1
• InChI: InChI=1S/C28H34N4/c1-18-7-9-32(10-8-18)26-13-24(14-26)28(20-3-4-20)31-27-15-23-12-21(5-6-22(23)16-30-27)25-11-19(2)29-17-25/h5-6,12,15-18,24,26H,3-4,7-11,13-14H2,1-2H3,(H,30,31)
• InChIKey: GLHUHEUSYVGNIX-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 40.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.61
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropylidene-[3-(4-methylpiperidin-1-yl)cyclobutyl]methyl]-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine?

The IUPAC name of N-[cyclopropylidene-[3-(4-methylpiperidin-1-yl)cyclobutyl]methyl]-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine (CID 166954799) is N-[cyclopropylidene-[3-(4-methylpiperidin-1-yl)cyclobutyl]methyl]-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine.

What is the SMILES notation for N-[cyclopropylidene-[3-(4-methylpiperidin-1-yl)cyclobutyl]methyl]-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine?

The canonical SMILES for N-[cyclopropylidene-[3-(4-methylpiperidin-1-yl)cyclobutyl]methyl]-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine is CC1=NC=C(c2ccc3cnc(NC(=C4CC4)C4CC(N5CCC(C)CC5)C4)cc3c2)C1.

What is the InChIKey of N-[cyclopropylidene-[3-(4-methylpiperidin-1-yl)cyclobutyl]methyl]-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine?

The InChIKey is GLHUHEUSYVGNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4/c1-18-7-9-32(10-8-18)26-13-24(14-26)28(20-3-4-20)31-27-15-23-12-21(5-6-22(23)16-30-27)25-11-19(2)29-17-25/h5-6,12,15-18,24,26H,3-4,7-11,13-14H2,1-2H3,(H,30,31).

What are the key properties of N-[cyclopropylidene-[3-(4-methylpiperidin-1-yl)cyclobutyl]methyl]-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine?

N-[cyclopropylidene-[3-(4-methylpiperidin-1-yl)cyclobutyl]methyl]-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine has a molecular weight of 426.61 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyclopropylidene-[3-(4-methylpiperidin-1-yl)cyclobutyl]methyl]-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-amine is sourced from PubChem (CID 166954799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).