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

C32H42Cl2N4O4 — CID 91333896

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N-(2,4-dimethylpentyl)carbamate (PubChem CID 91333896) has the molecular formula C32H42Cl2N4O4 and a molecular weight of 617.62 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N-(2,4-dimethylpentyl)carbamate.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N-(2,4-dimethylpentyl)carbamate
• PubChem CID: 91333896
• Molecular Formula: C32H42Cl2N4O4
• Molecular Weight: 617.62 g/mol
• Exact Mass: 616.26
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N-(2,4-dimethylpentyl)carbamate
• SMILES: CC(C)CC(C)CNC(=O)OCOc1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2n1
• InChI: InChI=1S/C32H42Cl2N4O4/c1-23(2)19-24(3)21-35-32(39)42-22-41-30-12-10-25-9-11-26(20-28(25)36-30)40-18-5-4-13-37-14-16-38(17-15-37)29-8-6-7-27(33)31(29)34/h6-12,20,23-24H,4-5,13-19,21-22H2,1-3H3,(H,35,39)
• InChIKey: SYRXYCDMGZSZDZ-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 76.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.62
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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]oxymethyl N-(2,4-dimethylpentyl)carbamate?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N-(2,4-dimethylpentyl)carbamate (CID 91333896) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N-(2,4-dimethylpentyl)carbamate.

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

The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N-(2,4-dimethylpentyl)carbamate is CC(C)CC(C)CNC(=O)OCOc1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2n1.

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

The InChIKey is SYRXYCDMGZSZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42Cl2N4O4/c1-23(2)19-24(3)21-35-32(39)42-22-41-30-12-10-25-9-11-26(20-28(25)36-30)40-18-5-4-13-37-14-16-38(17-15-37)29-8-6-7-27(33)31(29)34/h6-12,20,23-24H,4-5,13-19,21-22H2,1-3H3,(H,35,39).

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N-(2,4-dimethylpentyl)carbamate has a molecular weight of 617.62 g/mol, XLogP of 7.27, 14 rotatable bonds, 1 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]quinolin-2-yl]oxymethyl N-(2,4-dimethylpentyl)carbamate is sourced from PubChem (CID 91333896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).