[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

C35H29ClN2O6 — CID 5160619

About [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 5160619) has the molecular formula C35H29ClN2O6 and a molecular weight of 609.08 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 5160619
• Molecular Formula: C35H29ClN2O6
• Molecular Weight: 609.08 g/mol
• Exact Mass: 608.17
• IUPAC Name: [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: COc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(N4C(=O)C5CC=CC(C)C5C4=O)cc3)nc3ccc(Cl)cc23)cc1
• InChI: InChI=1S/C35H29ClN2O6/c1-19-5-4-6-26-31(19)34(41)38(33(26)40)24-12-7-21(8-13-24)30-18-28(27-17-23(36)11-16-29(27)37-30)35(42)44-20(2)32(39)22-9-14-25(43-3)15-10-22/h4-5,7-20,26,31H,6H2,1-3H3
• InChIKey: NUSIIBGTWOZFJU-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 102.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.08
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 5160619) is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is COc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(N4C(=O)C5CC=CC(C)C5C4=O)cc3)nc3ccc(Cl)cc23)cc1.

What is the InChIKey of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is NUSIIBGTWOZFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29ClN2O6/c1-19-5-4-6-26-31(19)34(41)38(33(26)40)24-12-7-21(8-13-24)30-18-28(27-17-23(36)11-16-29(27)37-30)35(42)44-20(2)32(39)22-9-14-25(43-3)15-10-22/h4-5,7-20,26,31H,6H2,1-3H3.

What are the key properties of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 609.08 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 5160619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).