13-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

C32H35N3O4 — CID 15995777

About 13-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

13-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 15995777) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is 13-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

• Compound Name: 13-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
• PubChem CID: 15995777
• Molecular Formula: C32H35N3O4
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.26
• IUPAC Name: 13-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
• SMILES: COc1cc2c(cc1OC)C1C(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c3ccccc3C(=O)N1CC2
• InChI: InChI=1S/C32H35N3O4/c1-20-9-10-21(2)26(17-20)33-13-15-34(16-14-33)32(37)29-23-7-5-6-8-24(23)31(36)35-12-11-22-18-27(38-3)28(39-4)19-25(22)30(29)35/h5-10,17-19,29-30H,11-16H2,1-4H3
• InChIKey: VFNJCKIPQVIEFR-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 13-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

The IUPAC name of 13-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (CID 15995777) is 13-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

What is the SMILES notation for 13-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

The canonical SMILES for 13-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is COc1cc2c(cc1OC)C1C(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c3ccccc3C(=O)N1CC2.

What is the InChIKey of 13-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

The InChIKey is VFNJCKIPQVIEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-20-9-10-21(2)26(17-20)33-13-15-34(16-14-33)32(37)29-23-7-5-6-8-24(23)31(36)35-12-11-22-18-27(38-3)28(39-4)19-25(22)30(29)35/h5-10,17-19,29-30H,11-16H2,1-4H3.

What are the key properties of 13-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

13-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 525.65 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 15995777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).