1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]ethyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate

C38H54Cl2N4O4 — CID 155445172

About 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]ethyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate

1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]ethyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate (PubChem CID 155445172) has the molecular formula C38H54Cl2N4O4 and a molecular weight of 701.78 g/mol. Its IUPAC name is 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]ethyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate.

Molecular Properties

• Compound Name: 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]ethyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate
• PubChem CID: 155445172
• Molecular Formula: C38H54Cl2N4O4
• Molecular Weight: 701.78 g/mol
• Exact Mass: 700.35
• IUPAC Name: 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]ethyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate
• SMILES: CC(OC(=O)N(C(C)(C)C)C(C)(C)CC(C)(C)C)n1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
• InChI: InChI=1S/C38H54Cl2N4O4/c1-27(48-35(46)44(37(5,6)7)38(8,9)26-36(2,3)4)43-32-25-29(17-15-28(32)16-18-33(43)45)47-24-11-10-19-41-20-22-42(23-21-41)31-14-12-13-30(39)34(31)40/h12-18,25,27H,10-11,19-24,26H2,1-9H3
• InChIKey: FVBARFSCFSYSKN-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 67.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.78
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	0
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 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]ethyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate?

The IUPAC name of 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]ethyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate (CID 155445172) is 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]ethyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate.

What is the SMILES notation for 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]ethyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate?

The canonical SMILES for 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]ethyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate is CC(OC(=O)N(C(C)(C)C)C(C)(C)CC(C)(C)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-oxoquinolin-1-yl]ethyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate?

The InChIKey is FVBARFSCFSYSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54Cl2N4O4/c1-27(48-35(46)44(37(5,6)7)38(8,9)26-36(2,3)4)43-32-25-29(17-15-28(32)16-18-33(43)45)47-24-11-10-19-41-20-22-42(23-21-41)31-14-12-13-30(39)34(31)40/h12-18,25,27H,10-11,19-24,26H2,1-9H3.

What are the key properties of 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]ethyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate?

1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]ethyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate has a molecular weight of 701.78 g/mol, XLogP of 9.26, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]ethyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate is sourced from PubChem (CID 155445172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).