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

C34H39N3O4 — CID 98196818

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

(13R,13aS)-13-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 98196818) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is (13R,13aS)-13-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

• Compound Name: (13R,13aS)-13-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
• PubChem CID: 98196818
• Molecular Formula: C34H39N3O4
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.29
• IUPAC Name: (13R,13aS)-13-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
• SMILES: CCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)N3CCN(c4cccc(C)c4C)CC3)c3ccccc3C(=O)N1CC2
• InChI: InChI=1S/C34H39N3O4/c1-5-40-29-20-24-14-15-37-32(27(24)21-30(29)41-6-2)31(25-11-7-8-12-26(25)33(37)38)34(39)36-18-16-35(17-19-36)28-13-9-10-22(3)23(28)4/h7-13,20-21,31-32H,5-6,14-19H2,1-4H3/t31-,32-/m1/s1
• InChIKey: PMAUODHYVXFLQK-ROJLCIKYSA-N
• XLogP: 5.29
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (13R,13aS)-13-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (CID 98196818) is (13R,13aS)-13-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

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

The canonical SMILES for (13R,13aS)-13-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is CCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)N3CCN(c4cccc(C)c4C)CC3)c3ccccc3C(=O)N1CC2.

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

The InChIKey is PMAUODHYVXFLQK-ROJLCIKYSA-N. The full InChI is InChI=1S/C34H39N3O4/c1-5-40-29-20-24-14-15-37-32(27(24)21-30(29)41-6-2)31(25-11-7-8-12-26(25)33(37)38)34(39)36-18-16-35(17-19-36)28-13-9-10-22(3)23(28)4/h7-13,20-21,31-32H,5-6,14-19H2,1-4H3/t31-,32-/m1/s1.

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

(13R,13aS)-13-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 553.70 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (13R,13aS)-13-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 98196818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).