N-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methyl]-2-[2,5-dioxo-3-(2-oxobutylsulfanyl)pyrrolidin-1-yl]acetamide

C34H41Cl2N5O6S — CID 147391987

About N-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methyl]-2-[2,5-dioxo-3-(2-oxobutylsulfanyl)pyrrolidin-1-yl]acetamide

N-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methyl]-2-[2,5-dioxo-3-(2-oxobutylsulfanyl)pyrrolidin-1-yl]acetamide (PubChem CID 147391987) has the molecular formula C34H41Cl2N5O6S and a molecular weight of 718.70 g/mol. Its IUPAC name is N-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methyl]-2-[2,5-dioxo-3-(2-oxobutylsulfanyl)pyrrolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methyl]-2-[2,5-dioxo-3-(2-oxobutylsulfanyl)pyrrolidin-1-yl]acetamide
• PubChem CID: 147391987
• Molecular Formula: C34H41Cl2N5O6S
• Molecular Weight: 718.70 g/mol
• Exact Mass: 717.22
• IUPAC Name: N-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methyl]-2-[2,5-dioxo-3-(2-oxobutylsulfanyl)pyrrolidin-1-yl]acetamide
• SMILES: CCC(=O)CSC1CC(=O)N(CC(=O)NCC2CC(=O)Nc3cc(OCCCCN4CCN(c5cccc(Cl)c5Cl)CC4)ccc32)C1=O
• InChI: InChI=1S/C34H41Cl2N5O6S/c1-2-23(42)21-48-29-18-32(45)41(34(29)46)20-31(44)37-19-22-16-30(43)38-27-17-24(8-9-25(22)27)47-15-4-3-10-39-11-13-40(14-12-39)28-7-5-6-26(35)33(28)36/h5-9,17,22,29H,2-4,10-16,18-21H2,1H3,(H,37,44)(H,38,43)
• InChIKey: DNAXKKQELQMKKJ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.70
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methyl]-2-[2,5-dioxo-3-(2-oxobutylsulfanyl)pyrrolidin-1-yl]acetamide?

The IUPAC name of N-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methyl]-2-[2,5-dioxo-3-(2-oxobutylsulfanyl)pyrrolidin-1-yl]acetamide (CID 147391987) is N-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methyl]-2-[2,5-dioxo-3-(2-oxobutylsulfanyl)pyrrolidin-1-yl]acetamide.

What is the SMILES notation for N-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methyl]-2-[2,5-dioxo-3-(2-oxobutylsulfanyl)pyrrolidin-1-yl]acetamide?

The canonical SMILES for N-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methyl]-2-[2,5-dioxo-3-(2-oxobutylsulfanyl)pyrrolidin-1-yl]acetamide is CCC(=O)CSC1CC(=O)N(CC(=O)NCC2CC(=O)Nc3cc(OCCCCN4CCN(c5cccc(Cl)c5Cl)CC4)ccc32)C1=O.

What is the InChIKey of N-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methyl]-2-[2,5-dioxo-3-(2-oxobutylsulfanyl)pyrrolidin-1-yl]acetamide?

The InChIKey is DNAXKKQELQMKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41Cl2N5O6S/c1-2-23(42)21-48-29-18-32(45)41(34(29)46)20-31(44)37-19-22-16-30(43)38-27-17-24(8-9-25(22)27)47-15-4-3-10-39-11-13-40(14-12-39)28-7-5-6-26(35)33(28)36/h5-9,17,22,29H,2-4,10-16,18-21H2,1H3,(H,37,44)(H,38,43).

What are the key properties of N-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methyl]-2-[2,5-dioxo-3-(2-oxobutylsulfanyl)pyrrolidin-1-yl]acetamide?

N-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methyl]-2-[2,5-dioxo-3-(2-oxobutylsulfanyl)pyrrolidin-1-yl]acetamide has a molecular weight of 718.70 g/mol, XLogP of 4.36, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methyl]-2-[2,5-dioxo-3-(2-oxobutylsulfanyl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 147391987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).