3-[6-bromo-3-[(Z,2Z)-2-ethylidenepent-3-enyl]-2-(2-piperidin-1-ylethoxy)quinolin-8-yl]-N,N-dimethyl-3-phenylbutan-1-amine

C35H46BrN3O — CID 143081655

About 3-[6-bromo-3-[(Z,2Z)-2-ethylidenepent-3-enyl]-2-(2-piperidin-1-ylethoxy)quinolin-8-yl]-N,N-dimethyl-3-phenylbutan-1-amine

3-[6-bromo-3-[(Z,2Z)-2-ethylidenepent-3-enyl]-2-(2-piperidin-1-ylethoxy)quinolin-8-yl]-N,N-dimethyl-3-phenylbutan-1-amine (PubChem CID 143081655) has the molecular formula C35H46BrN3O and a molecular weight of 604.68 g/mol. Its IUPAC name is 3-[6-bromo-3-[(Z,2Z)-2-ethylidenepent-3-enyl]-2-(2-piperidin-1-ylethoxy)quinolin-8-yl]-N,N-dimethyl-3-phenylbutan-1-amine.

Molecular Properties

• Compound Name: 3-[6-bromo-3-[(Z,2Z)-2-ethylidenepent-3-enyl]-2-(2-piperidin-1-ylethoxy)quinolin-8-yl]-N,N-dimethyl-3-phenylbutan-1-amine
• PubChem CID: 143081655
• Molecular Formula: C35H46BrN3O
• Molecular Weight: 604.68 g/mol
• Exact Mass: 603.28
• IUPAC Name: 3-[6-bromo-3-[(Z,2Z)-2-ethylidenepent-3-enyl]-2-(2-piperidin-1-ylethoxy)quinolin-8-yl]-N,N-dimethyl-3-phenylbutan-1-amine
• SMILES: C/C=C\C(=C/C)Cc1cc2cc(Br)cc(C(C)(CCN(C)C)c3ccccc3)c2nc1OCCN1CCCCC1
• InChI: InChI=1S/C35H46BrN3O/c1-6-14-27(7-2)23-29-24-28-25-31(36)26-32(35(3,17-20-38(4)5)30-15-10-8-11-16-30)33(28)37-34(29)40-22-21-39-18-12-9-13-19-39/h6-8,10-11,14-16,24-26H,9,12-13,17-23H2,1-5H3/b14-6-,27-7+
• InChIKey: IDKXTHAYPQIFTR-GAMDPISJSA-N
• XLogP: 8.18
• TPSA: 28.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.68
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-3-[(Z,2Z)-2-ethylidenepent-3-enyl]-2-(2-piperidin-1-ylethoxy)quinolin-8-yl]-N,N-dimethyl-3-phenylbutan-1-amine?

The IUPAC name of 3-[6-bromo-3-[(Z,2Z)-2-ethylidenepent-3-enyl]-2-(2-piperidin-1-ylethoxy)quinolin-8-yl]-N,N-dimethyl-3-phenylbutan-1-amine (CID 143081655) is 3-[6-bromo-3-[(Z,2Z)-2-ethylidenepent-3-enyl]-2-(2-piperidin-1-ylethoxy)quinolin-8-yl]-N,N-dimethyl-3-phenylbutan-1-amine.

What is the SMILES notation for 3-[6-bromo-3-[(Z,2Z)-2-ethylidenepent-3-enyl]-2-(2-piperidin-1-ylethoxy)quinolin-8-yl]-N,N-dimethyl-3-phenylbutan-1-amine?

The canonical SMILES for 3-[6-bromo-3-[(Z,2Z)-2-ethylidenepent-3-enyl]-2-(2-piperidin-1-ylethoxy)quinolin-8-yl]-N,N-dimethyl-3-phenylbutan-1-amine is C/C=C\C(=C/C)Cc1cc2cc(Br)cc(C(C)(CCN(C)C)c3ccccc3)c2nc1OCCN1CCCCC1.

What is the InChIKey of 3-[6-bromo-3-[(Z,2Z)-2-ethylidenepent-3-enyl]-2-(2-piperidin-1-ylethoxy)quinolin-8-yl]-N,N-dimethyl-3-phenylbutan-1-amine?

The InChIKey is IDKXTHAYPQIFTR-GAMDPISJSA-N. The full InChI is InChI=1S/C35H46BrN3O/c1-6-14-27(7-2)23-29-24-28-25-31(36)26-32(35(3,17-20-38(4)5)30-15-10-8-11-16-30)33(28)37-34(29)40-22-21-39-18-12-9-13-19-39/h6-8,10-11,14-16,24-26H,9,12-13,17-23H2,1-5H3/b14-6-,27-7+.

What are the key properties of 3-[6-bromo-3-[(Z,2Z)-2-ethylidenepent-3-enyl]-2-(2-piperidin-1-ylethoxy)quinolin-8-yl]-N,N-dimethyl-3-phenylbutan-1-amine?

3-[6-bromo-3-[(Z,2Z)-2-ethylidenepent-3-enyl]-2-(2-piperidin-1-ylethoxy)quinolin-8-yl]-N,N-dimethyl-3-phenylbutan-1-amine has a molecular weight of 604.68 g/mol, XLogP of 8.18, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-bromo-3-[(Z,2Z)-2-ethylidenepent-3-enyl]-2-(2-piperidin-1-ylethoxy)quinolin-8-yl]-N,N-dimethyl-3-phenylbutan-1-amine is sourced from PubChem (CID 143081655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).