7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate;7-O-tert-butyl 8-O-methyl (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate

C62H60Cl4N4O14 — CID 157089308

About 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate;7-O-tert-butyl 8-O-methyl (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate

7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate;7-O-tert-butyl 8-O-methyl (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate (PubChem CID 157089308) has the molecular formula C62H60Cl4N4O14 and a molecular weight of 1226.99 g/mol. Its IUPAC name is 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate;7-O-tert-butyl 8-O-methyl (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate.

Molecular Properties

• Compound Name: 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate;7-O-tert-butyl 8-O-methyl (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate
• PubChem CID: 157089308
• Molecular Formula: C62H60Cl4N4O14
• Molecular Weight: 1226.99 g/mol
• Exact Mass: 1224.29
• IUPAC Name: 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate;7-O-tert-butyl 8-O-methyl (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate
• SMILES: COC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3.COC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3
• InChI: InChI=1S/2C31H30Cl2N2O7/c2*1-31(2,3)42-30(38)35-15-20-14-26-24(12-19(20)13-25(35)29(37)39-4)34-28(36)27(41-26)18-6-8-21(9-7-18)40-16-17-5-10-22(32)23(33)11-17/h2*5-12,14,25,27H,13,15-16H2,1-4H3,(H,34,36)/t25-,27+;25-,27-/m00/s1
• InChIKey: AELYLERRNBVRAQ-QTFICFERSA-N
• XLogP: 12.96
• TPSA: 206.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.99
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate;7-O-tert-butyl 8-O-methyl (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate?

The IUPAC name of 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate;7-O-tert-butyl 8-O-methyl (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate (CID 157089308) is 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate;7-O-tert-butyl 8-O-methyl (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate.

What is the SMILES notation for 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate;7-O-tert-butyl 8-O-methyl (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate?

The canonical SMILES for 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate;7-O-tert-butyl 8-O-methyl (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate is COC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3.COC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3.

What is the InChIKey of 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate;7-O-tert-butyl 8-O-methyl (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate?

The InChIKey is AELYLERRNBVRAQ-QTFICFERSA-N. The full InChI is InChI=1S/2C31H30Cl2N2O7/c2*1-31(2,3)42-30(38)35-15-20-14-26-24(12-19(20)13-25(35)29(37)39-4)34-28(36)27(41-26)18-6-8-21(9-7-18)40-16-17-5-10-22(32)23(33)11-17/h2*5-12,14,25,27H,13,15-16H2,1-4H3,(H,34,36)/t25-,27+;25-,27-/m00/s1.

What are the key properties of 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate;7-O-tert-butyl 8-O-methyl (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate?

7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate;7-O-tert-butyl 8-O-methyl (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate has a molecular weight of 1226.99 g/mol, XLogP of 12.96, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate;7-O-tert-butyl 8-O-methyl (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate is sourced from PubChem (CID 157089308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).