methyl 4-(4-chlorophenyl)-1-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]benzoyl]piperidine-4-carboxylate

C37H42ClN3O7 — CID 146258905

About methyl 4-(4-chlorophenyl)-1-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]benzoyl]piperidine-4-carboxylate

methyl 4-(4-chlorophenyl)-1-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]benzoyl]piperidine-4-carboxylate (PubChem CID 146258905) has the molecular formula C37H42ClN3O7 and a molecular weight of 676.21 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-1-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]benzoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-chlorophenyl)-1-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]benzoyl]piperidine-4-carboxylate
• PubChem CID: 146258905
• Molecular Formula: C37H42ClN3O7
• Molecular Weight: 676.21 g/mol
• Exact Mass: 675.27
• IUPAC Name: methyl 4-(4-chlorophenyl)-1-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]benzoyl]piperidine-4-carboxylate
• SMILES: COC(=O)C1(c2ccc(Cl)cc2)CCN(C(=O)c2ccc(OCCCCCCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)CC1
• InChI: InChI=1S/C37H42ClN3O7/c1-47-36(46)37(26-8-10-27(38)11-9-26)18-21-41(22-19-37)35(45)25-6-12-28(13-7-25)48-23-5-3-2-4-20-39-24-32(43)29-14-16-31(42)34-30(29)15-17-33(44)40-34/h6-17,32,39,42-43H,2-5,18-24H2,1H3,(H,40,44)
• InChIKey: OZWKEXLCWQHHPW-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 141.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.21
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
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 methyl 4-(4-chlorophenyl)-1-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]benzoyl]piperidine-4-carboxylate?

The IUPAC name of methyl 4-(4-chlorophenyl)-1-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]benzoyl]piperidine-4-carboxylate (CID 146258905) is methyl 4-(4-chlorophenyl)-1-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]benzoyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 4-(4-chlorophenyl)-1-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]benzoyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 4-(4-chlorophenyl)-1-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]benzoyl]piperidine-4-carboxylate is COC(=O)C1(c2ccc(Cl)cc2)CCN(C(=O)c2ccc(OCCCCCCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)CC1.

What is the InChIKey of methyl 4-(4-chlorophenyl)-1-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]benzoyl]piperidine-4-carboxylate?

The InChIKey is OZWKEXLCWQHHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN3O7/c1-47-36(46)37(26-8-10-27(38)11-9-26)18-21-41(22-19-37)35(45)25-6-12-28(13-7-25)48-23-5-3-2-4-20-39-24-32(43)29-14-16-31(42)34-30(29)15-17-33(44)40-34/h6-17,32,39,42-43H,2-5,18-24H2,1H3,(H,40,44).

What are the key properties of methyl 4-(4-chlorophenyl)-1-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]benzoyl]piperidine-4-carboxylate?

methyl 4-(4-chlorophenyl)-1-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]benzoyl]piperidine-4-carboxylate has a molecular weight of 676.21 g/mol, XLogP of 5.50, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-chlorophenyl)-1-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 146258905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).