2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-hydroxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C118H136Cl3F2N7O28 — CID 157248356

About 2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-hydroxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-hydroxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 157248356) has the molecular formula C118H136Cl3F2N7O28 and a molecular weight of 2244.76 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-hydroxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-hydroxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
• PubChem CID: 157248356
• Molecular Formula: C118H136Cl3F2N7O28
• Molecular Weight: 2244.76 g/mol
• Exact Mass: 2241.85
• IUPAC Name: 2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-hydroxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
• SMILES: COC(=O)C1c2ccc(OCc3cccc(OC)c3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3c(F)ccc(Cl)c3F)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cc(N)ccc3Cl)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cc(NC(C)=O)ccc3Cl)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cccc(O)c3)cc2CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H29ClN2O6.C24H29NO6.C23H24ClF2NO5.C23H27ClN2O5.C23H27NO6/c1-15(29)27-18-6-9-21(26)17(12-18)14-33-19-7-8-20-16(13-19)10-11-28(22(20)23(30)32-5)24(31)34-25(2,3)4;1-24(2,3)31-23(27)25-12-11-17-14-19(9-10-20(17)21(25)22(26)29-5)30-15-16-7-6-8-18(13-16)28-4;1-23(2,3)32-22(29)27-10-9-13-11-14(5-6-15(13)20(27)21(28)30-4)31-12-16-18(25)8-7-17(24)19(16)26;1-23(2,3)31-22(28)26-10-9-14-12-17(6-7-18(14)20(26)21(27)29-4)30-13-15-11-16(25)5-8-19(15)24;1-23(2,3)30-22(27)24-11-10-16-13-18(8-9-19(16)20(24)21(26)28-4)29-14-15-6-5-7-17(25)12-15/h6-9,12-13,22H,10-11,14H2,1-5H3,(H,27,29);6-10,13-14,21H,11-12,15H2,1-5H3;5-8,11,20H,9-10,12H2,1-4H3;5-8,11-12,20H,9-10,13,25H2,1-4H3;5-9,12-13,20,25H,10-11,14H2,1-4H3/t22-;;3*20-/m1.111/s1
• InChIKey: AWAXNHUYYVWHAR-WTGLLSCMSA-N
• XLogP: 22.86
• TPSA: 409.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2244.76
LogP ≤ 5	22.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-hydroxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?

The IUPAC name of 2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-hydroxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 157248356) is 2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-hydroxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

What is the SMILES notation for 2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-hydroxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?

The canonical SMILES for 2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-hydroxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is COC(=O)C1c2ccc(OCc3cccc(OC)c3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3c(F)ccc(Cl)c3F)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cc(N)ccc3Cl)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cc(NC(C)=O)ccc3Cl)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cccc(O)c3)cc2CCN1C(=O)OC(C)(C)C.

What is the InChIKey of 2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-hydroxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?

The InChIKey is AWAXNHUYYVWHAR-WTGLLSCMSA-N. The full InChI is InChI=1S/C25H29ClN2O6.C24H29NO6.C23H24ClF2NO5.C23H27ClN2O5.C23H27NO6/c1-15(29)27-18-6-9-21(26)17(12-18)14-33-19-7-8-20-16(13-19)10-11-28(22(20)23(30)32-5)24(31)34-25(2,3)4;1-24(2,3)31-23(27)25-12-11-17-14-19(9-10-20(17)21(25)22(26)29-5)30-15-16-7-6-8-18(13-16)28-4;1-23(2,3)32-22(29)27-10-9-13-11-14(5-6-15(13)20(27)21(28)30-4)31-12-16-18(25)8-7-17(24)19(16)26;1-23(2,3)31-22(28)26-10-9-14-12-17(6-7-18(14)20(26)21(27)29-4)30-13-15-11-16(25)5-8-19(15)24;1-23(2,3)30-22(27)24-11-10-16-13-18(8-9-19(16)20(24)21(26)28-4)29-14-15-6-5-7-17(25)12-15/h6-9,12-13,22H,10-11,14H2,1-5H3,(H,27,29);6-10,13-14,21H,11-12,15H2,1-5H3;5-8,11,20H,9-10,12H2,1-4H3;5-8,11-12,20H,9-10,13,25H2,1-4H3;5-9,12-13,20,25H,10-11,14H2,1-4H3/t22-;;3*20-/m1.111/s1.

What are the key properties of 2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-hydroxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?

2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-hydroxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 2244.76 g/mol, XLogP of 22.86, 22 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-tert-butyl 1-O-methyl (1R)-6-[(5-acetamido-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(5-amino-2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-hydroxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 157248356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).