1-[5-hexyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)pyrazol-4-yl]-N-methylmethanamine

C29H42N6O — CID 139398245

About 1-[5-hexyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)pyrazol-4-yl]-N-methylmethanamine

1-[5-hexyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)pyrazol-4-yl]-N-methylmethanamine (PubChem CID 139398245) has the molecular formula C29H42N6O and a molecular weight of 490.70 g/mol. Its IUPAC name is 1-[5-hexyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)pyrazol-4-yl]-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-[5-hexyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)pyrazol-4-yl]-N-methylmethanamine
• PubChem CID: 139398245
• Molecular Formula: C29H42N6O
• Molecular Weight: 490.70 g/mol
• Exact Mass: 490.34
• IUPAC Name: 1-[5-hexyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)pyrazol-4-yl]-N-methylmethanamine
• SMILES: CCCCCCc1c(CNC)c(N2CCCc3cc(-c4cnn(C)c4)ccc32)nn1C1CCOCC1
• InChI: InChI=1S/C29H42N6O/c1-4-5-6-7-10-28-26(20-30-2)29(32-35(28)25-13-16-36-17-14-25)34-15-8-9-23-18-22(11-12-27(23)34)24-19-31-33(3)21-24/h11-12,18-19,21,25,30H,4-10,13-17,20H2,1-3H3
• InChIKey: JCMOQGYJCHEKIV-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 60.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.70
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-hexyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)pyrazol-4-yl]-N-methylmethanamine?

The IUPAC name of 1-[5-hexyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)pyrazol-4-yl]-N-methylmethanamine (CID 139398245) is 1-[5-hexyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)pyrazol-4-yl]-N-methylmethanamine.

What is the SMILES notation for 1-[5-hexyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)pyrazol-4-yl]-N-methylmethanamine?

The canonical SMILES for 1-[5-hexyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)pyrazol-4-yl]-N-methylmethanamine is CCCCCCc1c(CNC)c(N2CCCc3cc(-c4cnn(C)c4)ccc32)nn1C1CCOCC1.

What is the InChIKey of 1-[5-hexyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)pyrazol-4-yl]-N-methylmethanamine?

The InChIKey is JCMOQGYJCHEKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O/c1-4-5-6-7-10-28-26(20-30-2)29(32-35(28)25-13-16-36-17-14-25)34-15-8-9-23-18-22(11-12-27(23)34)24-19-31-33(3)21-24/h11-12,18-19,21,25,30H,4-10,13-17,20H2,1-3H3.

What are the key properties of 1-[5-hexyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)pyrazol-4-yl]-N-methylmethanamine?

1-[5-hexyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)pyrazol-4-yl]-N-methylmethanamine has a molecular weight of 490.70 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-hexyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)pyrazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 139398245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).