[2-(2-hydroxyphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate

C34H27ClN2O6 — CID 5054014

About [2-(2-hydroxyphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate

[2-(2-hydroxyphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 5054014) has the molecular formula C34H27ClN2O6 and a molecular weight of 595.05 g/mol. Its IUPAC name is [2-(2-hydroxyphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(2-hydroxyphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 5054014
• Molecular Formula: C34H27ClN2O6
• Molecular Weight: 595.05 g/mol
• Exact Mass: 594.16
• IUPAC Name: [2-(2-hydroxyphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: Cc1c(Cl)ccc2c(C(=O)OCC(=O)c3ccccc3O)cc(-c3ccc(N4C(=O)C5C6CCC(C6)C5C4=O)cc3)nc12
• InChI: InChI=1S/C34H27ClN2O6/c1-17-25(35)13-12-22-24(34(42)43-16-28(39)23-4-2-3-5-27(23)38)15-26(36-31(17)22)18-8-10-21(11-9-18)37-32(40)29-19-6-7-20(14-19)30(29)33(37)41/h2-5,8-13,15,19-20,29-30,38H,6-7,14,16H2,1H3
• InChIKey: CFEXYHWYFCNNRI-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 113.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.05
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxyphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of [2-(2-hydroxyphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 5054014) is [2-(2-hydroxyphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

What is the SMILES notation for [2-(2-hydroxyphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for [2-(2-hydroxyphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate is Cc1c(Cl)ccc2c(C(=O)OCC(=O)c3ccccc3O)cc(-c3ccc(N4C(=O)C5C6CCC(C6)C5C4=O)cc3)nc12.

What is the InChIKey of [2-(2-hydroxyphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The InChIKey is CFEXYHWYFCNNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClN2O6/c1-17-25(35)13-12-22-24(34(42)43-16-28(39)23-4-2-3-5-27(23)38)15-26(36-31(17)22)18-8-10-21(11-9-18)37-32(40)29-19-6-7-20(14-19)30(29)33(37)41/h2-5,8-13,15,19-20,29-30,38H,6-7,14,16H2,1H3.

What are the key properties of [2-(2-hydroxyphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

[2-(2-hydroxyphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 595.05 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-hydroxyphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 5054014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).