[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]methyl 4-acetamidobutanoate

C30H38Cl2N4O5 — CID 91326922

About [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]methyl 4-acetamidobutanoate

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]methyl 4-acetamidobutanoate (PubChem CID 91326922) has the molecular formula C30H38Cl2N4O5 and a molecular weight of 605.56 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]methyl 4-acetamidobutanoate.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]methyl 4-acetamidobutanoate
• PubChem CID: 91326922
• Molecular Formula: C30H38Cl2N4O5
• Molecular Weight: 605.56 g/mol
• Exact Mass: 604.22
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]methyl 4-acetamidobutanoate
• SMILES: CC(=O)NCCCC(=O)OCC1Cc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2NC1=O
• InChI: InChI=1S/C30H38Cl2N4O5/c1-21(37)33-11-5-8-28(38)41-20-23-18-22-9-10-24(19-26(22)34-30(23)39)40-17-3-2-12-35-13-15-36(16-14-35)27-7-4-6-25(31)29(27)32/h4,6-7,9-10,19,23H,2-3,5,8,11-18,20H2,1H3,(H,33,37)(H,34,39)
• InChIKey: RMLVUWHXHYSJOP-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.56
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]methyl 4-acetamidobutanoate?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]methyl 4-acetamidobutanoate (CID 91326922) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]methyl 4-acetamidobutanoate.

What is the SMILES notation for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]methyl 4-acetamidobutanoate?

The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]methyl 4-acetamidobutanoate is CC(=O)NCCCC(=O)OCC1Cc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2NC1=O.

What is the InChIKey of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]methyl 4-acetamidobutanoate?

The InChIKey is RMLVUWHXHYSJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2N4O5/c1-21(37)33-11-5-8-28(38)41-20-23-18-22-9-10-24(19-26(22)34-30(23)39)40-17-3-2-12-35-13-15-36(16-14-35)27-7-4-6-25(31)29(27)32/h4,6-7,9-10,19,23H,2-3,5,8,11-18,20H2,1H3,(H,33,37)(H,34,39).

What are the key properties of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]methyl 4-acetamidobutanoate?

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]methyl 4-acetamidobutanoate has a molecular weight of 605.56 g/mol, XLogP of 4.54, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]methyl 4-acetamidobutanoate is sourced from PubChem (CID 91326922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).