[2-(2-amino-3-methylbutanoyl)oxy-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl] 2-amino-3-methylbutanoate

C29H39N3O6 — CID 68953622

About [2-(2-amino-3-methylbutanoyl)oxy-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl] 2-amino-3-methylbutanoate

[2-(2-amino-3-methylbutanoyl)oxy-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl] 2-amino-3-methylbutanoate (PubChem CID 68953622) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is [2-(2-amino-3-methylbutanoyl)oxy-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl] 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [2-(2-amino-3-methylbutanoyl)oxy-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl] 2-amino-3-methylbutanoate
• PubChem CID: 68953622
• Molecular Formula: C29H39N3O6
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.28
• IUPAC Name: [2-(2-amino-3-methylbutanoyl)oxy-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl] 2-amino-3-methylbutanoate
• SMILES: COc1cc2c(cc1OC(=O)C(N)C(C)C)C1Cc3ccc(OC(=O)C(N)C(C)C)c(OC)c3CN1CC2
• InChI: InChI=1S/C29H39N3O6/c1-15(2)25(30)28(33)37-22-8-7-17-11-21-19-13-24(38-29(34)26(31)16(3)4)23(35-5)12-18(19)9-10-32(21)14-20(17)27(22)36-6/h7-8,12-13,15-16,21,25-26H,9-11,14,30-31H2,1-6H3
• InChIKey: BDJXEPVUZFYUHR-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 126.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-3-methylbutanoyl)oxy-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl] 2-amino-3-methylbutanoate?

The IUPAC name of [2-(2-amino-3-methylbutanoyl)oxy-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl] 2-amino-3-methylbutanoate (CID 68953622) is [2-(2-amino-3-methylbutanoyl)oxy-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl] 2-amino-3-methylbutanoate.

What is the SMILES notation for [2-(2-amino-3-methylbutanoyl)oxy-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl] 2-amino-3-methylbutanoate?

The canonical SMILES for [2-(2-amino-3-methylbutanoyl)oxy-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl] 2-amino-3-methylbutanoate is COc1cc2c(cc1OC(=O)C(N)C(C)C)C1Cc3ccc(OC(=O)C(N)C(C)C)c(OC)c3CN1CC2.

What is the InChIKey of [2-(2-amino-3-methylbutanoyl)oxy-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl] 2-amino-3-methylbutanoate?

The InChIKey is BDJXEPVUZFYUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O6/c1-15(2)25(30)28(33)37-22-8-7-17-11-21-19-13-24(38-29(34)26(31)16(3)4)23(35-5)12-18(19)9-10-32(21)14-20(17)27(22)36-6/h7-8,12-13,15-16,21,25-26H,9-11,14,30-31H2,1-6H3.

What are the key properties of [2-(2-amino-3-methylbutanoyl)oxy-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl] 2-amino-3-methylbutanoate?

[2-(2-amino-3-methylbutanoyl)oxy-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl] 2-amino-3-methylbutanoate has a molecular weight of 525.65 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-amino-3-methylbutanoyl)oxy-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 68953622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).