1-(3,4-dichlorophenyl)-2-(9,11-dimethoxy-1-methyl-3-propyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)ethane-1,2-dione

C26H30Cl2N2O4 — CID 142184785

About 1-(3,4-dichlorophenyl)-2-(9,11-dimethoxy-1-methyl-3-propyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)ethane-1,2-dione

1-(3,4-dichlorophenyl)-2-(9,11-dimethoxy-1-methyl-3-propyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)ethane-1,2-dione (PubChem CID 142184785) has the molecular formula C26H30Cl2N2O4 and a molecular weight of 505.44 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-(9,11-dimethoxy-1-methyl-3-propyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-2-(9,11-dimethoxy-1-methyl-3-propyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)ethane-1,2-dione
• PubChem CID: 142184785
• Molecular Formula: C26H30Cl2N2O4
• Molecular Weight: 505.44 g/mol
• Exact Mass: 504.16
• IUPAC Name: 1-(3,4-dichlorophenyl)-2-(9,11-dimethoxy-1-methyl-3-propyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)ethane-1,2-dione
• SMILES: CCCC1CN2CCc3cc(OC)cc(OC)c3C2C(C)N1C(=O)C(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H30Cl2N2O4/c1-5-6-18-14-29-10-9-16-11-19(33-3)13-22(34-4)23(16)24(29)15(2)30(18)26(32)25(31)17-7-8-20(27)21(28)12-17/h7-8,11-13,15,18,24H,5-6,9-10,14H2,1-4H3
• InChIKey: DJJULRZBYZEXFR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.44
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-(9,11-dimethoxy-1-methyl-3-propyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)ethane-1,2-dione?

The IUPAC name of 1-(3,4-dichlorophenyl)-2-(9,11-dimethoxy-1-methyl-3-propyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)ethane-1,2-dione (CID 142184785) is 1-(3,4-dichlorophenyl)-2-(9,11-dimethoxy-1-methyl-3-propyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)ethane-1,2-dione.

What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-(9,11-dimethoxy-1-methyl-3-propyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)ethane-1,2-dione?

The canonical SMILES for 1-(3,4-dichlorophenyl)-2-(9,11-dimethoxy-1-methyl-3-propyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)ethane-1,2-dione is CCCC1CN2CCc3cc(OC)cc(OC)c3C2C(C)N1C(=O)C(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1-(3,4-dichlorophenyl)-2-(9,11-dimethoxy-1-methyl-3-propyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)ethane-1,2-dione?

The InChIKey is DJJULRZBYZEXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O4/c1-5-6-18-14-29-10-9-16-11-19(33-3)13-22(34-4)23(16)24(29)15(2)30(18)26(32)25(31)17-7-8-20(27)21(28)12-17/h7-8,11-13,15,18,24H,5-6,9-10,14H2,1-4H3.

What are the key properties of 1-(3,4-dichlorophenyl)-2-(9,11-dimethoxy-1-methyl-3-propyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)ethane-1,2-dione?

1-(3,4-dichlorophenyl)-2-(9,11-dimethoxy-1-methyl-3-propyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)ethane-1,2-dione has a molecular weight of 505.44 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-2-(9,11-dimethoxy-1-methyl-3-propyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)ethane-1,2-dione is sourced from PubChem (CID 142184785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).