7-O-tert-butyl 8-O-methyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate

C32H34Cl2N2O6 — CID 66719521

About 7-O-tert-butyl 8-O-methyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate

7-O-tert-butyl 8-O-methyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate (PubChem CID 66719521) has the molecular formula C32H34Cl2N2O6 and a molecular weight of 613.54 g/mol. Its IUPAC name is 7-O-tert-butyl 8-O-methyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate.

Molecular Properties

• Compound Name: 7-O-tert-butyl 8-O-methyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate
• PubChem CID: 66719521
• Molecular Formula: C32H34Cl2N2O6
• Molecular Weight: 613.54 g/mol
• Exact Mass: 612.18
• IUPAC Name: 7-O-tert-butyl 8-O-methyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate
• SMILES: COC(=O)C1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CN3C
• InChI: InChI=1S/C32H34Cl2N2O6/c1-32(2,3)42-31(38)36-16-22-15-28-26(13-21(22)14-27(36)30(37)39-5)35(4)17-29(41-28)20-7-9-23(10-8-20)40-18-19-6-11-24(33)25(34)12-19/h6-13,15,27,29H,14,16-18H2,1-5H3/t27?,29-/m1/s1
• InChIKey: SXZAJJPHAKPDGL-ZBAATNBSSA-N
• XLogP: 6.98
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.54
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-O-tert-butyl 8-O-methyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate (CID 66719521) is 7-O-tert-butyl 8-O-methyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate.

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

The canonical SMILES for 7-O-tert-butyl 8-O-methyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate is COC(=O)C1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CN3C.

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

The InChIKey is SXZAJJPHAKPDGL-ZBAATNBSSA-N. The full InChI is InChI=1S/C32H34Cl2N2O6/c1-32(2,3)42-31(38)36-16-22-15-28-26(13-21(22)14-27(36)30(37)39-5)35(4)17-29(41-28)20-7-9-23(10-8-20)40-18-19-6-11-24(33)25(34)12-19/h6-13,15,27,29H,14,16-18H2,1-5H3/t27?,29-/m1/s1.

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

7-O-tert-butyl 8-O-methyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate has a molecular weight of 613.54 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-O-tert-butyl 8-O-methyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate is sourced from PubChem (CID 66719521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).