1-[2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]pent-4-en-1-one

C30H37N3O2 — CID 45191112

About 1-[2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]pent-4-en-1-one

1-[2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]pent-4-en-1-one (PubChem CID 45191112) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 1-[2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]pent-4-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]pent-4-en-1-one
• PubChem CID: 45191112
• Molecular Formula: C30H37N3O2
• Molecular Weight: 471.65 g/mol
• Exact Mass: 471.29
• IUPAC Name: 1-[2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]pent-4-en-1-one
• SMILES: C=CCCC(=O)N1CCCCC1CCOc1cccc(CN(C)Cc2cccc3cccnc23)c1
• InChI: InChI=1S/C30H37N3O2/c1-3-4-16-29(34)33-19-6-5-14-27(33)17-20-35-28-15-7-10-24(21-28)22-32(2)23-26-12-8-11-25-13-9-18-31-30(25)26/h3,7-13,15,18,21,27H,1,4-6,14,16-17,19-20,22-23H2,2H3
• InChIKey: TZCPNVRITXTUHU-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 45.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.65
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]pent-4-en-1-one?

The IUPAC name of 1-[2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]pent-4-en-1-one (CID 45191112) is 1-[2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]pent-4-en-1-one.

What is the SMILES notation for 1-[2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]pent-4-en-1-one?

The canonical SMILES for 1-[2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]pent-4-en-1-one is C=CCCC(=O)N1CCCCC1CCOc1cccc(CN(C)Cc2cccc3cccnc23)c1.

What is the InChIKey of 1-[2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]pent-4-en-1-one?

The InChIKey is TZCPNVRITXTUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O2/c1-3-4-16-29(34)33-19-6-5-14-27(33)17-20-35-28-15-7-10-24(21-28)22-32(2)23-26-12-8-11-25-13-9-18-31-30(25)26/h3,7-13,15,18,21,27H,1,4-6,14,16-17,19-20,22-23H2,2H3.

What are the key properties of 1-[2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]pent-4-en-1-one?

1-[2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]pent-4-en-1-one has a molecular weight of 471.65 g/mol, XLogP of 5.98, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 45191112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).