(3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate

C30H28N2O5 — CID 27904076

About (3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate

(3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate (PubChem CID 27904076) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: (3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate
• PubChem CID: 27904076
• Molecular Formula: C30H28N2O5
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.20
• IUPAC Name: (3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate
• SMILES: CC(C)(C)C(=O)COC(=O)c1cc(-c2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)nc2ccccc12
• InChI: InChI=1S/C30H28N2O5/c1-30(2,3)26(33)17-37-29(36)23-16-25(31-24-14-7-6-11-20(23)24)18-9-8-10-19(15-18)32-27(34)21-12-4-5-13-22(21)28(32)35/h4-11,14-16,21-22H,12-13,17H2,1-3H3/t21-,22-/m0/s1
• InChIKey: WPTLQGWVCZKLSV-VXKWHMMOSA-N
• XLogP: 5.13
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate?

The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate (CID 27904076) is (3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate.

What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate?

The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate is CC(C)(C)C(=O)COC(=O)c1cc(-c2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)nc2ccccc12.

What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate?

The InChIKey is WPTLQGWVCZKLSV-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-30(2,3)26(33)17-37-29(36)23-16-25(31-24-14-7-6-11-20(23)24)18-9-8-10-19(15-18)32-27(34)21-12-4-5-13-22(21)28(32)35/h4-11,14-16,21-22H,12-13,17H2,1-3H3/t21-,22-/m0/s1.

What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate?

(3,3-dimethyl-2-oxobutyl) 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 5.13, 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,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 27904076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).