[2-(6-acetyloxy-5,7-dimethyl-1,3-benzodioxol-4-yl)-2-(3-hydroxy-4-methoxy-5,12,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl)ethyl] 6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

C39H47N3O10 — CID 145181693

About [2-(6-acetyloxy-5,7-dimethyl-1,3-benzodioxol-4-yl)-2-(3-hydroxy-4-methoxy-5,12,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl)ethyl] 6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

[2-(6-acetyloxy-5,7-dimethyl-1,3-benzodioxol-4-yl)-2-(3-hydroxy-4-methoxy-5,12,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl)ethyl] 6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (PubChem CID 145181693) has the molecular formula C39H47N3O10 and a molecular weight of 717.82 g/mol. Its IUPAC name is [2-(6-acetyloxy-5,7-dimethyl-1,3-benzodioxol-4-yl)-2-(3-hydroxy-4-methoxy-5,12,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl)ethyl] 6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

Molecular Properties

• Compound Name: [2-(6-acetyloxy-5,7-dimethyl-1,3-benzodioxol-4-yl)-2-(3-hydroxy-4-methoxy-5,12,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl)ethyl] 6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
• PubChem CID: 145181693
• Molecular Formula: C39H47N3O10
• Molecular Weight: 717.82 g/mol
• Exact Mass: 717.33
• IUPAC Name: [2-(6-acetyloxy-5,7-dimethyl-1,3-benzodioxol-4-yl)-2-(3-hydroxy-4-methoxy-5,12,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl)ethyl] 6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
• SMILES: COc1cc2c(cc1O)CCNC2C(=O)OCC(c1c(C)c(OC(C)=O)c(C)c2c1OCO2)N1CC2Cc3cc(C)c(OC)c(O)c3C(C1C)N2C
• InChI: InChI=1S/C39H47N3O10/c1-18-11-24-12-25-15-42(21(4)33(41(25)6)31(24)34(45)35(18)48-8)27(30-19(2)36(52-22(5)43)20(3)37-38(30)51-17-50-37)16-49-39(46)32-26-14-29(47-7)28(44)13-23(26)9-10-40-32/h11,13-14,21,25,27,32-33,40,44-45H,9-10,12,15-17H2,1-8H3
• InChIKey: IDQKMGRFVKNHLD-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 148.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.82
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(6-acetyloxy-5,7-dimethyl-1,3-benzodioxol-4-yl)-2-(3-hydroxy-4-methoxy-5,12,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl)ethyl] 6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?

The IUPAC name of [2-(6-acetyloxy-5,7-dimethyl-1,3-benzodioxol-4-yl)-2-(3-hydroxy-4-methoxy-5,12,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl)ethyl] 6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (CID 145181693) is [2-(6-acetyloxy-5,7-dimethyl-1,3-benzodioxol-4-yl)-2-(3-hydroxy-4-methoxy-5,12,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl)ethyl] 6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

What is the SMILES notation for [2-(6-acetyloxy-5,7-dimethyl-1,3-benzodioxol-4-yl)-2-(3-hydroxy-4-methoxy-5,12,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl)ethyl] 6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?

The canonical SMILES for [2-(6-acetyloxy-5,7-dimethyl-1,3-benzodioxol-4-yl)-2-(3-hydroxy-4-methoxy-5,12,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl)ethyl] 6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is COc1cc2c(cc1O)CCNC2C(=O)OCC(c1c(C)c(OC(C)=O)c(C)c2c1OCO2)N1CC2Cc3cc(C)c(OC)c(O)c3C(C1C)N2C.

What is the InChIKey of [2-(6-acetyloxy-5,7-dimethyl-1,3-benzodioxol-4-yl)-2-(3-hydroxy-4-methoxy-5,12,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl)ethyl] 6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?

The InChIKey is IDQKMGRFVKNHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N3O10/c1-18-11-24-12-25-15-42(21(4)33(41(25)6)31(24)34(45)35(18)48-8)27(30-19(2)36(52-22(5)43)20(3)37-38(30)51-17-50-37)16-49-39(46)32-26-14-29(47-7)28(44)13-23(26)9-10-40-32/h11,13-14,21,25,27,32-33,40,44-45H,9-10,12,15-17H2,1-8H3.

What are the key properties of [2-(6-acetyloxy-5,7-dimethyl-1,3-benzodioxol-4-yl)-2-(3-hydroxy-4-methoxy-5,12,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl)ethyl] 6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?

[2-(6-acetyloxy-5,7-dimethyl-1,3-benzodioxol-4-yl)-2-(3-hydroxy-4-methoxy-5,12,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl)ethyl] 6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate has a molecular weight of 717.82 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-acetyloxy-5,7-dimethyl-1,3-benzodioxol-4-yl)-2-(3-hydroxy-4-methoxy-5,12,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl)ethyl] 6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 145181693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).