[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-hydroxy-2H-quinolin-1-yl]methyl 2-methylpropyl carbonate

C29H37Cl2N3O5 — CID 129274318

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-hydroxy-2H-quinolin-1-yl]methyl 2-methylpropyl carbonate (PubChem CID 129274318) has the molecular formula C29H37Cl2N3O5 and a molecular weight of 578.54 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-hydroxy-2H-quinolin-1-yl]methyl 2-methylpropyl carbonate.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-hydroxy-2H-quinolin-1-yl]methyl 2-methylpropyl carbonate
• PubChem CID: 129274318
• Molecular Formula: C29H37Cl2N3O5
• Molecular Weight: 578.54 g/mol
• Exact Mass: 577.21
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-hydroxy-2H-quinolin-1-yl]methyl 2-methylpropyl carbonate
• SMILES: CC(C)COC(=O)OCN1c2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2C=CC1O
• InChI: InChI=1S/C29H37Cl2N3O5/c1-21(2)19-38-29(36)39-20-34-26-18-23(10-8-22(26)9-11-27(34)35)37-17-4-3-12-32-13-15-33(16-14-32)25-7-5-6-24(30)28(25)31/h5-11,18,21,27,35H,3-4,12-17,19-20H2,1-2H3
• InChIKey: JLQYOMFLCYGSJY-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 74.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.54
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-2H-quinolin-1-yl]methyl 2-methylpropyl carbonate?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-hydroxy-2H-quinolin-1-yl]methyl 2-methylpropyl carbonate (CID 129274318) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-hydroxy-2H-quinolin-1-yl]methyl 2-methylpropyl carbonate.

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

The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-hydroxy-2H-quinolin-1-yl]methyl 2-methylpropyl carbonate is CC(C)COC(=O)OCN1c2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2C=CC1O.

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

The InChIKey is JLQYOMFLCYGSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl2N3O5/c1-21(2)19-38-29(36)39-20-34-26-18-23(10-8-22(26)9-11-27(34)35)37-17-4-3-12-32-13-15-33(16-14-32)25-7-5-6-24(30)28(25)31/h5-11,18,21,27,35H,3-4,12-17,19-20H2,1-2H3.

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-hydroxy-2H-quinolin-1-yl]methyl 2-methylpropyl carbonate has a molecular weight of 578.54 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-hydroxy-2H-quinolin-1-yl]methyl 2-methylpropyl carbonate is sourced from PubChem (CID 129274318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).