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

C27H32Cl2N4O3 — CID 66810506

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-propylcarbamate (PubChem CID 66810506) has the molecular formula C27H32Cl2N4O3 and a molecular weight of 531.48 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-propylcarbamate.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-propylcarbamate
• PubChem CID: 66810506
• Molecular Formula: C27H32Cl2N4O3
• Molecular Weight: 531.48 g/mol
• Exact Mass: 530.19
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-propylcarbamate
• SMILES: CCCNC(=O)Oc1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2n1
• InChI: InChI=1S/C27H32Cl2N4O3/c1-2-12-30-27(34)36-25-11-9-20-8-10-21(19-23(20)31-25)35-18-4-3-13-32-14-16-33(17-15-32)24-7-5-6-22(28)26(24)29/h5-11,19H,2-4,12-18H2,1H3,(H,30,34)
• InChIKey: UNAQVVDREACFIO-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	6.02
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-propylcarbamate?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-propylcarbamate (CID 66810506) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-propylcarbamate.

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

The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-propylcarbamate is CCCNC(=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-propylcarbamate?

The InChIKey is UNAQVVDREACFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4O3/c1-2-12-30-27(34)36-25-11-9-20-8-10-21(19-23(20)31-25)35-18-4-3-13-32-14-16-33(17-15-32)24-7-5-6-22(28)26(24)29/h5-11,19H,2-4,12-18H2,1H3,(H,30,34).

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-propylcarbamate has a molecular weight of 531.48 g/mol, XLogP of 6.02, 10 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-propylcarbamate is sourced from PubChem (CID 66810506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).