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

C30H39Cl2N3O4 — CID 50906164

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

1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]ethyl 3-methylbutanoate (PubChem CID 50906164) has the molecular formula C30H39Cl2N3O4 and a molecular weight of 576.57 g/mol. Its IUPAC name is 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]ethyl 3-methylbutanoate.

Molecular Properties

• Compound Name: 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]ethyl 3-methylbutanoate
• PubChem CID: 50906164
• Molecular Formula: C30H39Cl2N3O4
• Molecular Weight: 576.57 g/mol
• Exact Mass: 575.23
• IUPAC Name: 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]ethyl 3-methylbutanoate
• SMILES: CC(C)CC(=O)OC(C)N1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
• InChI: InChI=1S/C30H39Cl2N3O4/c1-21(2)19-29(37)39-22(3)35-27-20-24(11-9-23(27)10-12-28(35)36)38-18-5-4-13-33-14-16-34(17-15-33)26-8-6-7-25(31)30(26)32/h6-9,11,20-22H,4-5,10,12-19H2,1-3H3
• InChIKey: GJCGFMFVKAVOGC-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.57
LogP ≤ 5	6.19
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 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]ethyl 3-methylbutanoate?

The IUPAC name of 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]ethyl 3-methylbutanoate (CID 50906164) is 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]ethyl 3-methylbutanoate.

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

The canonical SMILES for 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]ethyl 3-methylbutanoate is CC(C)CC(=O)OC(C)N1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21.

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

The InChIKey is GJCGFMFVKAVOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39Cl2N3O4/c1-21(2)19-29(37)39-22(3)35-27-20-24(11-9-23(27)10-12-28(35)36)38-18-5-4-13-33-14-16-34(17-15-33)26-8-6-7-25(31)30(26)32/h6-9,11,20-22H,4-5,10,12-19H2,1-3H3.

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

1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]ethyl 3-methylbutanoate has a molecular weight of 576.57 g/mol, XLogP of 6.19, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]ethyl 3-methylbutanoate is sourced from PubChem (CID 50906164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).