[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-tert-butylcarbamate

C28H34Cl2N4O3 — CID 66810503

About [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-tert-butylcarbamate

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-tert-butylcarbamate (PubChem CID 66810503) has the molecular formula C28H34Cl2N4O3 and a molecular weight of 545.51 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-tert-butylcarbamate
• PubChem CID: 66810503
• Molecular Formula: C28H34Cl2N4O3
• Molecular Weight: 545.51 g/mol
• Exact Mass: 544.20
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-tert-butylcarbamate
• SMILES: CC(C)(C)NC(=O)Oc1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2n1
• InChI: InChI=1S/C28H34Cl2N4O3/c1-28(2,3)32-27(35)37-25-12-10-20-9-11-21(19-23(20)31-25)36-18-5-4-13-33-14-16-34(17-15-33)24-8-6-7-22(29)26(24)30/h6-12,19H,4-5,13-18H2,1-3H3,(H,32,35)
• InChIKey: PYZGPKDHLWUPMK-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
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 [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-tert-butylcarbamate?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-tert-butylcarbamate (CID 66810503) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-tert-butylcarbamate.

What is the SMILES notation for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-tert-butylcarbamate?

The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)Oc1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2n1.

What is the InChIKey of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-tert-butylcarbamate?

The InChIKey is PYZGPKDHLWUPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N4O3/c1-28(2,3)32-27(35)37-25-12-10-20-9-11-21(19-23(20)31-25)36-18-5-4-13-33-14-16-34(17-15-33)24-8-6-7-22(29)26(24)30/h6-12,19H,4-5,13-18H2,1-3H3,(H,32,35).

What are the key properties of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-tert-butylcarbamate?

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-tert-butylcarbamate has a molecular weight of 545.51 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 66810503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).