2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[2-(2-chlorophenyl)ethoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(2,3-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C117H149ClN6O28 — CID 161078135

About 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[2-(2-chlorophenyl)ethoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(2,3-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[2-(2-chlorophenyl)ethoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(2,3-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 161078135) has the molecular formula C117H149ClN6O28 and a molecular weight of 2122.95 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[2-(2-chlorophenyl)ethoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(2,3-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[2-(2-chlorophenyl)ethoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(2,3-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
• PubChem CID: 161078135
• Molecular Formula: C117H149ClN6O28
• Molecular Weight: 2122.95 g/mol
• Exact Mass: 2121.01
• IUPAC Name: 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[2-(2-chlorophenyl)ethoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(2,3-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
• SMILES: COC(=O)C1c2ccc(OCc3cccc(OC)c3OC)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCC3CCCC3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCC=C(C)C)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCCc3ccccc3Cl)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cccc(NC(C)=O)c3)cc2CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H30N2O6.C25H31NO7.C24H28ClNO5.C22H31NO5.C21H29NO5/c1-16(28)26-19-8-6-7-17(13-19)15-32-20-9-10-21-18(14-20)11-12-27(22(21)23(29)31-5)24(30)33-25(2,3)4;1-25(2,3)33-24(28)26-13-12-16-14-18(10-11-19(16)21(26)23(27)31-6)32-15-17-8-7-9-20(29-4)22(17)30-5;1-24(2,3)31-23(28)26-13-11-17-15-18(9-10-19(17)21(26)22(27)29-4)30-14-12-16-7-5-6-8-20(16)25;1-22(2,3)28-21(25)23-12-11-16-13-17(27-14-15-7-5-6-8-15)9-10-18(16)19(23)20(24)26-4;1-14(2)10-12-26-16-7-8-17-15(13-16)9-11-22(18(17)19(23)25-6)20(24)27-21(3,4)5/h6-10,13-14,22H,11-12,15H2,1-5H3,(H,26,28);7-11,14,21H,12-13,15H2,1-6H3;5-10,15,21H,11-14H2,1-4H3;9-10,13,15,19H,5-8,11-12,14H2,1-4H3;7-8,10,13,18H,9,11-12H2,1-6H3/t22-;;21-;19-;18-/m1.111/s1
• InChIKey: UFOBQZXTRURVRN-YGULAYFYSA-N
• XLogP: 21.79
• TPSA: 372.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2122.95
LogP ≤ 5	21.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[2-(2-chlorophenyl)ethoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(2,3-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?

The IUPAC name of 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[2-(2-chlorophenyl)ethoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(2,3-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 161078135) is 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[2-(2-chlorophenyl)ethoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(2,3-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

What is the SMILES notation for 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[2-(2-chlorophenyl)ethoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(2,3-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?

The canonical SMILES for 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[2-(2-chlorophenyl)ethoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(2,3-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is COC(=O)C1c2ccc(OCc3cccc(OC)c3OC)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCC3CCCC3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCC=C(C)C)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCCc3ccccc3Cl)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cccc(NC(C)=O)c3)cc2CCN1C(=O)OC(C)(C)C.

What is the InChIKey of 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[2-(2-chlorophenyl)ethoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(2,3-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?

The InChIKey is UFOBQZXTRURVRN-YGULAYFYSA-N. The full InChI is InChI=1S/C25H30N2O6.C25H31NO7.C24H28ClNO5.C22H31NO5.C21H29NO5/c1-16(28)26-19-8-6-7-17(13-19)15-32-20-9-10-21-18(14-20)11-12-27(22(21)23(29)31-5)24(30)33-25(2,3)4;1-25(2,3)33-24(28)26-13-12-16-14-18(10-11-19(16)21(26)23(27)31-6)32-15-17-8-7-9-20(29-4)22(17)30-5;1-24(2,3)31-23(28)26-13-11-17-15-18(9-10-19(17)21(26)22(27)29-4)30-14-12-16-7-5-6-8-20(16)25;1-22(2,3)28-21(25)23-12-11-16-13-17(27-14-15-7-5-6-8-15)9-10-18(16)19(23)20(24)26-4;1-14(2)10-12-26-16-7-8-17-15(13-16)9-11-22(18(17)19(23)25-6)20(24)27-21(3,4)5/h6-10,13-14,22H,11-12,15H2,1-5H3,(H,26,28);7-11,14,21H,12-13,15H2,1-6H3;5-10,15,21H,11-14H2,1-4H3;9-10,13,15,19H,5-8,11-12,14H2,1-4H3;7-8,10,13,18H,9,11-12H2,1-6H3/t22-;;21-;19-;18-/m1.111/s1.

What are the key properties of 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[2-(2-chlorophenyl)ethoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(2,3-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?

2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[2-(2-chlorophenyl)ethoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(2,3-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 2122.95 g/mol, XLogP of 21.79, 24 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-acetamidophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[2-(2-chlorophenyl)ethoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(2,3-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 161078135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).