[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl N,N-dimethylcarbamate

C27H36Cl2N4O4 — CID 123516971

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl N,N-dimethylcarbamate (PubChem CID 123516971) has the molecular formula C27H36Cl2N4O4 and a molecular weight of 551.52 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl N,N-dimethylcarbamate
• PubChem CID: 123516971
• Molecular Formula: C27H36Cl2N4O4
• Molecular Weight: 551.52 g/mol
• Exact Mass: 550.21
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)OCN1c2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CCC1O
• InChI: InChI=1S/C27H36Cl2N4O4/c1-30(2)27(35)37-19-33-24-18-21(10-8-20(24)9-11-25(33)34)36-17-4-3-12-31-13-15-32(16-14-31)23-7-5-6-22(28)26(23)29/h5-8,10,18,25,34H,3-4,9,11-17,19H2,1-2H3
• InChIKey: HXRHFTMCAHYDSB-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 68.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
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-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl N,N-dimethylcarbamate?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl N,N-dimethylcarbamate (CID 123516971) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl N,N-dimethylcarbamate.

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

The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl N,N-dimethylcarbamate is CN(C)C(=O)OCN1c2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CCC1O.

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

The InChIKey is HXRHFTMCAHYDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36Cl2N4O4/c1-30(2)27(35)37-19-33-24-18-21(10-8-20(24)9-11-25(33)34)36-17-4-3-12-31-13-15-32(16-14-31)23-7-5-6-22(28)26(23)29/h5-8,10,18,25,34H,3-4,9,11-17,19H2,1-2H3.

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl N,N-dimethylcarbamate has a molecular weight of 551.52 g/mol, XLogP of 4.70, 9 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]-2-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl N,N-dimethylcarbamate is sourced from PubChem (CID 123516971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).