[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 3-ethyl-5-methylhexanoate

C32H43Cl2N3O3 — CID 130218410

About [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 3-ethyl-5-methylhexanoate

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 3-ethyl-5-methylhexanoate (PubChem CID 130218410) has the molecular formula C32H43Cl2N3O3 and a molecular weight of 588.62 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 3-ethyl-5-methylhexanoate.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 3-ethyl-5-methylhexanoate
• PubChem CID: 130218410
• Molecular Formula: C32H43Cl2N3O3
• Molecular Weight: 588.62 g/mol
• Exact Mass: 587.27
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 3-ethyl-5-methylhexanoate
• SMILES: CCC(CC(=O)OC1=Nc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CC1)CC(C)C
• InChI: InChI=1S/C32H43Cl2N3O3/c1-4-24(20-23(2)3)21-31(38)40-30-13-11-25-10-12-26(22-28(25)35-30)39-19-6-5-14-36-15-17-37(18-16-36)29-9-7-8-27(33)32(29)34/h7-10,12,22-24H,4-6,11,13-21H2,1-3H3
• InChIKey: KYRIIQPRRKBCRD-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 54.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 3-ethyl-5-methylhexanoate?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 3-ethyl-5-methylhexanoate (CID 130218410) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 3-ethyl-5-methylhexanoate.

What is the SMILES notation for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 3-ethyl-5-methylhexanoate?

The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 3-ethyl-5-methylhexanoate is CCC(CC(=O)OC1=Nc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CC1)CC(C)C.

What is the InChIKey of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 3-ethyl-5-methylhexanoate?

The InChIKey is KYRIIQPRRKBCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43Cl2N3O3/c1-4-24(20-23(2)3)21-31(38)40-30-13-11-25-10-12-26(22-28(25)35-30)39-19-6-5-14-36-15-17-37(18-16-36)29-9-7-8-27(33)32(29)34/h7-10,12,22-24H,4-6,11,13-21H2,1-3H3.

What are the key properties of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 3-ethyl-5-methylhexanoate?

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 3-ethyl-5-methylhexanoate has a molecular weight of 588.62 g/mol, XLogP of 7.96, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 3-ethyl-5-methylhexanoate is sourced from PubChem (CID 130218410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).