ethyl 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]prop-2-enoate

C35H46N4O3 — CID 90691871

About ethyl 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]prop-2-enoate

ethyl 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]prop-2-enoate (PubChem CID 90691871) has the molecular formula C35H46N4O3 and a molecular weight of 570.78 g/mol. Its IUPAC name is ethyl 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]prop-2-enoate
• PubChem CID: 90691871
• Molecular Formula: C35H46N4O3
• Molecular Weight: 570.78 g/mol
• Exact Mass: 570.36
• IUPAC Name: ethyl 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]prop-2-enoate
• SMILES: CCOC(=O)C=Cc1ccc2cccc(N3CCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)c2n1
• InChI: InChI=1S/C35H46N4O3/c1-2-41-34(40)18-15-31-14-13-30-9-7-10-33(35(30)36-31)39-26-24-38(25-27-39)23-19-29-11-16-32(17-12-29)42-28-8-22-37-20-5-3-4-6-21-37/h7,9-18H,2-6,8,19-28H2,1H3
• InChIKey: HWHBNGUKODWNKB-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 58.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]prop-2-enoate?

The IUPAC name of ethyl 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]prop-2-enoate (CID 90691871) is ethyl 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]prop-2-enoate.

What is the SMILES notation for ethyl 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]prop-2-enoate?

The canonical SMILES for ethyl 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]prop-2-enoate is CCOC(=O)C=Cc1ccc2cccc(N3CCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)c2n1.

What is the InChIKey of ethyl 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]prop-2-enoate?

The InChIKey is HWHBNGUKODWNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O3/c1-2-41-34(40)18-15-31-14-13-30-9-7-10-33(35(30)36-31)39-26-24-38(25-27-39)23-19-29-11-16-32(17-12-29)42-28-8-22-37-20-5-3-4-6-21-37/h7,9-18H,2-6,8,19-28H2,1H3.

What are the key properties of ethyl 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]prop-2-enoate?

ethyl 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]prop-2-enoate has a molecular weight of 570.78 g/mol, XLogP of 5.82, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]prop-2-enoate is sourced from PubChem (CID 90691871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).