2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-5-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,5-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C120H142Cl3N5O28 — CID 91232425

About 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-5-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,5-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-5-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,5-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 91232425) has the molecular formula C120H142Cl3N5O28 and a molecular weight of 2208.82 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-5-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,5-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-5-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,5-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
• PubChem CID: 91232425
• Molecular Formula: C120H142Cl3N5O28
• Molecular Weight: 2208.82 g/mol
• Exact Mass: 2205.89
• IUPAC Name: 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-5-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,5-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
• SMILES: COC(=O)[C@H]1c2ccc(OCc3cc(C)cc(Cl)c3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cc(OC)ccc3OC)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3ccc(Cl)cc3Cl)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3ccc(OC)cc3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3ccccc3C)cc2CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H31NO7.C24H28ClNO5.C24H29NO6.C24H29NO5.C23H25Cl2NO5/c1-25(2,3)33-24(28)26-12-11-16-13-19(7-9-20(16)22(26)23(27)31-6)32-15-17-14-18(29-4)8-10-21(17)30-5;1-15-10-16(12-18(25)11-15)14-30-19-6-7-20-17(13-19)8-9-26(21(20)22(27)29-5)23(28)31-24(2,3)4;1-24(2,3)31-23(27)25-13-12-17-14-19(10-11-20(17)21(25)22(26)29-5)30-15-16-6-8-18(28-4)9-7-16;1-16-8-6-7-9-18(16)15-29-19-10-11-20-17(14-19)12-13-25(21(20)22(26)28-5)23(27)30-24(2,3)4;1-23(2,3)31-22(28)26-10-9-14-11-17(7-8-18(14)20(26)21(27)29-4)30-13-15-5-6-16(24)12-19(15)25/h7-10,13-14,22H,11-12,15H2,1-6H3;6-7,10-13,21H,8-9,14H2,1-5H3;6-11,14,21H,12-13,15H2,1-5H3;6-11,14,21H,12-13,15H2,1-5H3;5-8,11-12,20H,9-10,13H2,1-4H3/t22-;3*21-;20-/m11111/s1
• InChIKey: XMDCDKXCUXRYKZ-KVABTBHSSA-N
• XLogP: 23.97
• TPSA: 353.04 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2208.82
LogP ≤ 5	23.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-5-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,5-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 91232425) is 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-5-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,5-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

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

The canonical SMILES for 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-5-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,5-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is COC(=O)[C@H]1c2ccc(OCc3cc(C)cc(Cl)c3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cc(OC)ccc3OC)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3ccc(Cl)cc3Cl)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3ccc(OC)cc3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3ccccc3C)cc2CCN1C(=O)OC(C)(C)C.

What is the InChIKey of 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-5-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,5-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?

The InChIKey is XMDCDKXCUXRYKZ-KVABTBHSSA-N. The full InChI is InChI=1S/C25H31NO7.C24H28ClNO5.C24H29NO6.C24H29NO5.C23H25Cl2NO5/c1-25(2,3)33-24(28)26-12-11-16-13-19(7-9-20(16)22(26)23(27)31-6)32-15-17-14-18(29-4)8-10-21(17)30-5;1-15-10-16(12-18(25)11-15)14-30-19-6-7-20-17(13-19)8-9-26(21(20)22(27)29-5)23(28)31-24(2,3)4;1-24(2,3)31-23(27)25-13-12-17-14-19(10-11-20(17)21(25)22(26)29-5)30-15-16-6-8-18(28-4)9-7-16;1-16-8-6-7-9-18(16)15-29-19-10-11-20-17(14-19)12-13-25(21(20)22(26)28-5)23(27)30-24(2,3)4;1-23(2,3)31-22(28)26-10-9-14-11-17(7-8-18(14)20(26)21(27)29-4)30-13-15-5-6-16(24)12-19(15)25/h7-10,13-14,22H,11-12,15H2,1-6H3;6-7,10-13,21H,8-9,14H2,1-5H3;6-11,14,21H,12-13,15H2,1-5H3;6-11,14,21H,12-13,15H2,1-5H3;5-8,11-12,20H,9-10,13H2,1-4H3/t22-;3*21-;20-/m11111/s1.

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

2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-5-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,5-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 2208.82 g/mol, XLogP of 23.97, 23 rotatable bonds, 0 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-chloro-5-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4-dichlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,5-dimethoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 91232425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).