tert-butyl 4-(3,4-dimethoxyphenyl)-3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-2-methylbutanoate;hydroiodide

C28H40INO6 — CID 173105921

About tert-butyl 4-(3,4-dimethoxyphenyl)-3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-2-methylbutanoate;hydroiodide

tert-butyl 4-(3,4-dimethoxyphenyl)-3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-2-methylbutanoate;hydroiodide (PubChem CID 173105921) has the molecular formula C28H40INO6 and a molecular weight of 613.53 g/mol. Its IUPAC name is tert-butyl 4-(3,4-dimethoxyphenyl)-3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-2-methylbutanoate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 4-(3,4-dimethoxyphenyl)-3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-2-methylbutanoate;hydroiodide
• PubChem CID: 173105921
• Molecular Formula: C28H40INO6
• Molecular Weight: 613.53 g/mol
• Exact Mass: 613.19
• IUPAC Name: tert-butyl 4-(3,4-dimethoxyphenyl)-3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-2-methylbutanoate;hydroiodide
• SMILES: COc1ccc(CC(C(C)C(=O)OC(C)(C)C)C2NCCc3cc(OC)c(OC)cc32)cc1OC.I
• InChI: InChI=1S/C28H39NO6.HI/c1-17(27(30)35-28(2,3)4)20(13-18-9-10-22(31-5)23(14-18)32-6)26-21-16-25(34-8)24(33-7)15-19(21)11-12-29-26;/h9-10,14-17,20,26,29H,11-13H2,1-8H3;1H
• InChIKey: NPFLQVKLGAFUGM-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 75.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.53
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,4-dimethoxyphenyl)-3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-2-methylbutanoate;hydroiodide?

The IUPAC name of tert-butyl 4-(3,4-dimethoxyphenyl)-3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-2-methylbutanoate;hydroiodide (CID 173105921) is tert-butyl 4-(3,4-dimethoxyphenyl)-3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-2-methylbutanoate;hydroiodide.

What is the SMILES notation for tert-butyl 4-(3,4-dimethoxyphenyl)-3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-2-methylbutanoate;hydroiodide?

The canonical SMILES for tert-butyl 4-(3,4-dimethoxyphenyl)-3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-2-methylbutanoate;hydroiodide is COc1ccc(CC(C(C)C(=O)OC(C)(C)C)C2NCCc3cc(OC)c(OC)cc32)cc1OC.I.

What is the InChIKey of tert-butyl 4-(3,4-dimethoxyphenyl)-3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-2-methylbutanoate;hydroiodide?

The InChIKey is NPFLQVKLGAFUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO6.HI/c1-17(27(30)35-28(2,3)4)20(13-18-9-10-22(31-5)23(14-18)32-6)26-21-16-25(34-8)24(33-7)15-19(21)11-12-29-26;/h9-10,14-17,20,26,29H,11-13H2,1-8H3;1H.

What are the key properties of tert-butyl 4-(3,4-dimethoxyphenyl)-3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-2-methylbutanoate;hydroiodide?

tert-butyl 4-(3,4-dimethoxyphenyl)-3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-2-methylbutanoate;hydroiodide has a molecular weight of 613.53 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(3,4-dimethoxyphenyl)-3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-2-methylbutanoate;hydroiodide is sourced from PubChem (CID 173105921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).