(1R)-6-(aminomethyl)-1-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-8-methoxy-2,3,9-trimethyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7,10-dione

C26H35N3O5 — CID 142096628

About (1R)-6-(aminomethyl)-1-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-8-methoxy-2,3,9-trimethyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7,10-dione

(1R)-6-(aminomethyl)-1-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-8-methoxy-2,3,9-trimethyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7,10-dione (PubChem CID 142096628) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is (1R)-6-(aminomethyl)-1-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-8-methoxy-2,3,9-trimethyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7,10-dione.

Molecular Properties

• Compound Name: (1R)-6-(aminomethyl)-1-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-8-methoxy-2,3,9-trimethyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7,10-dione
• PubChem CID: 142096628
• Molecular Formula: C26H35N3O5
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.26
• IUPAC Name: (1R)-6-(aminomethyl)-1-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-8-methoxy-2,3,9-trimethyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7,10-dione
• SMILES: COC1=C(C)C(=O)C2=C(C1=O)C(CN)N1CC(C)N(C)[C@H](c3c(C)cc(C)c(OC)c3O)C1C2
• InChI: InChI=1S/C26H35N3O5/c1-12-8-13(2)25(33-6)23(31)19(12)21-17-9-16-20(24(32)26(34-7)15(4)22(16)30)18(10-27)29(17)11-14(3)28(21)5/h8,14,17-18,21,31H,9-11,27H2,1-7H3/t14?,17?,18?,21-/m0/s1
• InChIKey: DGTCUFRZFBNJMV-WZPDZCMGSA-N
• XLogP: 2.16
• TPSA: 105.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-6-(aminomethyl)-1-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-8-methoxy-2,3,9-trimethyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7,10-dione?

The IUPAC name of (1R)-6-(aminomethyl)-1-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-8-methoxy-2,3,9-trimethyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7,10-dione (CID 142096628) is (1R)-6-(aminomethyl)-1-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-8-methoxy-2,3,9-trimethyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7,10-dione.

What is the SMILES notation for (1R)-6-(aminomethyl)-1-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-8-methoxy-2,3,9-trimethyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7,10-dione?

The canonical SMILES for (1R)-6-(aminomethyl)-1-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-8-methoxy-2,3,9-trimethyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7,10-dione is COC1=C(C)C(=O)C2=C(C1=O)C(CN)N1CC(C)N(C)[C@H](c3c(C)cc(C)c(OC)c3O)C1C2.

What is the InChIKey of (1R)-6-(aminomethyl)-1-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-8-methoxy-2,3,9-trimethyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7,10-dione?

The InChIKey is DGTCUFRZFBNJMV-WZPDZCMGSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-12-8-13(2)25(33-6)23(31)19(12)21-17-9-16-20(24(32)26(34-7)15(4)22(16)30)18(10-27)29(17)11-14(3)28(21)5/h8,14,17-18,21,31H,9-11,27H2,1-7H3/t14?,17?,18?,21-/m0/s1.

What are the key properties of (1R)-6-(aminomethyl)-1-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-8-methoxy-2,3,9-trimethyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7,10-dione?

(1R)-6-(aminomethyl)-1-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-8-methoxy-2,3,9-trimethyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7,10-dione has a molecular weight of 469.58 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-6-(aminomethyl)-1-(2-hydroxy-3-methoxy-4,6-dimethylphenyl)-8-methoxy-2,3,9-trimethyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7,10-dione is sourced from PubChem (CID 142096628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).