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

C76H95N3O16 — CID 91395255

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

2-O-tert-butyl 1-O-methyl 6-[(3,4-dimethylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-5-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trimethylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 91395255) has the molecular formula C76H95N3O16 and a molecular weight of 1306.60 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-methyl 6-[(3,4-dimethylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-5-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trimethylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-tert-butyl 1-O-methyl 6-[(3,4-dimethylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-5-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trimethylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
• PubChem CID: 91395255
• Molecular Formula: C76H95N3O16
• Molecular Weight: 1306.60 g/mol
• Exact Mass: 1305.67
• IUPAC Name: 2-O-tert-butyl 1-O-methyl 6-[(3,4-dimethylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-5-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trimethylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
• SMILES: COC(=O)C1c2ccc(OCc3ccc(C)c(C)c3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3c(C)cc(C)cc3C)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cc(C)ccc3OC)cc2CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H33NO5.C25H31NO6.C25H31NO5/c1-16-12-17(2)22(18(3)13-16)15-31-20-8-9-21-19(14-20)10-11-27(23(21)24(28)30-7)25(29)32-26(4,5)6;1-16-7-10-21(29-5)18(13-16)15-31-19-8-9-20-17(14-19)11-12-26(22(20)23(27)30-6)24(28)32-25(2,3)4;1-16-7-8-18(13-17(16)2)15-30-20-9-10-21-19(14-20)11-12-26(22(21)23(27)29-6)24(28)31-25(3,4)5/h8-9,12-14,23H,10-11,15H2,1-7H3;7-10,13-14,22H,11-12,15H2,1-6H3;7-10,13-14,22H,11-12,15H2,1-6H3/t23-;22-;/m11./s1
• InChIKey: WPPYPFXUUBQZPP-RMBWYLMOSA-N
• XLogP: 14.68
• TPSA: 204.44 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1306.60
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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 6-[(3,4-dimethylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-5-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trimethylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?

The IUPAC name of 2-O-tert-butyl 1-O-methyl 6-[(3,4-dimethylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-5-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trimethylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 91395255) is 2-O-tert-butyl 1-O-methyl 6-[(3,4-dimethylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-5-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trimethylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

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

The canonical SMILES for 2-O-tert-butyl 1-O-methyl 6-[(3,4-dimethylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-5-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trimethylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is COC(=O)C1c2ccc(OCc3ccc(C)c(C)c3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3c(C)cc(C)cc3C)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cc(C)ccc3OC)cc2CCN1C(=O)OC(C)(C)C.

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

The InChIKey is WPPYPFXUUBQZPP-RMBWYLMOSA-N. The full InChI is InChI=1S/C26H33NO5.C25H31NO6.C25H31NO5/c1-16-12-17(2)22(18(3)13-16)15-31-20-8-9-21-19(14-20)10-11-27(23(21)24(28)30-7)25(29)32-26(4,5)6;1-16-7-10-21(29-5)18(13-16)15-31-19-8-9-20-17(14-19)11-12-26(22(20)23(27)30-6)24(28)32-25(2,3)4;1-16-7-8-18(13-17(16)2)15-30-20-9-10-21-19(14-20)11-12-26(22(21)23(27)29-6)24(28)31-25(3,4)5/h8-9,12-14,23H,10-11,15H2,1-7H3;7-10,13-14,22H,11-12,15H2,1-6H3;7-10,13-14,22H,11-12,15H2,1-6H3/t23-;22-;/m11./s1.

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

2-O-tert-butyl 1-O-methyl 6-[(3,4-dimethylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-5-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trimethylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 1306.60 g/mol, XLogP of 14.68, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-tert-butyl 1-O-methyl 6-[(3,4-dimethylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-5-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trimethylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 91395255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).