1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]ethyl N-tert-butyl-N-ethylcarbamate

C32H44Cl2N4O4 — CID 135224881

About 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]ethyl N-tert-butyl-N-ethylcarbamate

1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]ethyl N-tert-butyl-N-ethylcarbamate (PubChem CID 135224881) has the molecular formula C32H44Cl2N4O4 and a molecular weight of 619.63 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 N-tert-butyl-N-ethylcarbamate.

Molecular Properties

• Compound Name: 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]ethyl N-tert-butyl-N-ethylcarbamate
• PubChem CID: 135224881
• Molecular Formula: C32H44Cl2N4O4
• Molecular Weight: 619.63 g/mol
• Exact Mass: 618.27
• IUPAC Name: 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]ethyl N-tert-butyl-N-ethylcarbamate
• SMILES: CCN(C(=O)OC(C)N1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21)C(C)(C)C
• InChI: InChI=1S/C32H44Cl2N4O4/c1-6-37(32(3,4)5)31(40)42-23(2)38-28-22-25(14-12-24(28)13-15-29(38)39)41-21-8-7-16-35-17-19-36(20-18-35)27-11-9-10-26(33)30(27)34/h9-12,14,22-23H,6-8,13,15-21H2,1-5H3
• InChIKey: YJZJYIBXNXWNQC-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 65.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.63
LogP ≤ 5	6.86
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 N-tert-butyl-N-ethylcarbamate?

The IUPAC name of 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]ethyl N-tert-butyl-N-ethylcarbamate (CID 135224881) is 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]ethyl N-tert-butyl-N-ethylcarbamate.

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 N-tert-butyl-N-ethylcarbamate?

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

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

The InChIKey is YJZJYIBXNXWNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44Cl2N4O4/c1-6-37(32(3,4)5)31(40)42-23(2)38-28-22-25(14-12-24(28)13-15-29(38)39)41-21-8-7-16-35-17-19-36(20-18-35)27-11-9-10-26(33)30(27)34/h9-12,14,22-23H,6-8,13,15-21H2,1-5H3.

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 N-tert-butyl-N-ethylcarbamate?

1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]ethyl N-tert-butyl-N-ethylcarbamate has a molecular weight of 619.63 g/mol, XLogP of 6.86, 10 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 N-tert-butyl-N-ethylcarbamate is sourced from PubChem (CID 135224881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).