(3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate

C31H32N2O5 — CID 124716932

About (3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate

(3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate (PubChem CID 124716932) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: (3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate
• PubChem CID: 124716932
• Molecular Formula: C31H32N2O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.23
• IUPAC Name: (3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate
• SMILES: C[C@@H]1CC[C@H]2C(=O)N(c3cccc(-c4cc(C(=O)OCC(=O)C(C)(C)C)c5ccccc5n4)c3)C(=O)[C@H]2C1
• InChI: InChI=1S/C31H32N2O5/c1-18-12-13-22-23(14-18)29(36)33(28(22)35)20-9-7-8-19(15-20)26-16-24(21-10-5-6-11-25(21)32-26)30(37)38-17-27(34)31(2,3)4/h5-11,15-16,18,22-23H,12-14,17H2,1-4H3/t18-,22-,23+/m1/s1
• InChIKey: VDOWBOSFHWJPJN-YSZBQJHXSA-N
• XLogP: 5.60
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate?

The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate (CID 124716932) is (3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate.

What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate?

The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate is C[C@@H]1CC[C@H]2C(=O)N(c3cccc(-c4cc(C(=O)OCC(=O)C(C)(C)C)c5ccccc5n4)c3)C(=O)[C@H]2C1.

What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate?

The InChIKey is VDOWBOSFHWJPJN-YSZBQJHXSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-18-12-13-22-23(14-18)29(36)33(28(22)35)20-9-7-8-19(15-20)26-16-24(21-10-5-6-11-25(21)32-26)30(37)38-17-27(34)31(2,3)4/h5-11,15-16,18,22-23H,12-14,17H2,1-4H3/t18-,22-,23+/m1/s1.

What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate?

(3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 124716932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).