[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylamino carbonate

C26H30Cl2N4O5 — CID 155445169

About [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylamino carbonate

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylamino carbonate (PubChem CID 155445169) has the molecular formula C26H30Cl2N4O5 and a molecular weight of 549.46 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylamino carbonate.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylamino carbonate
• PubChem CID: 155445169
• Molecular Formula: C26H30Cl2N4O5
• Molecular Weight: 549.46 g/mol
• Exact Mass: 548.16
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylamino carbonate
• SMILES: CNOC(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
• InChI: InChI=1S/C26H30Cl2N4O5/c1-29-37-26(34)36-18-32-23-17-20(9-7-19(23)8-10-24(32)33)35-16-3-2-11-30-12-14-31(15-13-30)22-6-4-5-21(27)25(22)28/h4-10,17,29H,2-3,11-16,18H2,1H3
• InChIKey: AOKWMEXHKZOWOH-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylamino carbonate?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylamino carbonate (CID 155445169) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylamino carbonate.

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

The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylamino carbonate is CNOC(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21.

What is the InChIKey of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylamino carbonate?

The InChIKey is AOKWMEXHKZOWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O5/c1-29-37-26(34)36-18-32-23-17-20(9-7-19(23)8-10-24(32)33)35-16-3-2-11-30-12-14-31(15-13-30)22-6-4-5-21(27)25(22)28/h4-10,17,29H,2-3,11-16,18H2,1H3.

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylamino carbonate has a molecular weight of 549.46 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylamino carbonate is sourced from PubChem (CID 155445169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).