(13S,13aS)-10,11-dimethoxy-13-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

C32H35N3O4 — CID 98462633

About (13S,13aS)-10,11-dimethoxy-13-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

(13S,13aS)-10,11-dimethoxy-13-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 98462633) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is (13S,13aS)-10,11-dimethoxy-13-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

• Compound Name: (13S,13aS)-10,11-dimethoxy-13-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
• PubChem CID: 98462633
• Molecular Formula: C32H35N3O4
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.26
• IUPAC Name: (13S,13aS)-10,11-dimethoxy-13-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
• SMILES: COc1cc2c(cc1OC)[C@H](C(=O)N1CCN(c3cccc(C)c3)[C@H](C)C1)[C@H]1c3ccccc3CCN1C2=O
• InChI: InChI=1S/C32H35N3O4/c1-20-8-7-10-23(16-20)34-15-14-33(19-21(34)2)32(37)29-25-17-27(38-3)28(39-4)18-26(25)31(36)35-13-12-22-9-5-6-11-24(22)30(29)35/h5-11,16-18,21,29-30H,12-15,19H2,1-4H3/t21-,29+,30-/m1/s1
• InChIKey: KVZIIHZSDPWGNK-HAQLSYKPSA-N
• XLogP: 4.59
• 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	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (13S,13aS)-10,11-dimethoxy-13-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

The IUPAC name of (13S,13aS)-10,11-dimethoxy-13-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (CID 98462633) is (13S,13aS)-10,11-dimethoxy-13-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

What is the SMILES notation for (13S,13aS)-10,11-dimethoxy-13-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

The canonical SMILES for (13S,13aS)-10,11-dimethoxy-13-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is COc1cc2c(cc1OC)[C@H](C(=O)N1CCN(c3cccc(C)c3)[C@H](C)C1)[C@H]1c3ccccc3CCN1C2=O.

What is the InChIKey of (13S,13aS)-10,11-dimethoxy-13-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

The InChIKey is KVZIIHZSDPWGNK-HAQLSYKPSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-20-8-7-10-23(16-20)34-15-14-33(19-21(34)2)32(37)29-25-17-27(38-3)28(39-4)18-26(25)31(36)35-13-12-22-9-5-6-11-24(22)30(29)35/h5-11,16-18,21,29-30H,12-15,19H2,1-4H3/t21-,29+,30-/m1/s1.

What are the key properties of (13S,13aS)-10,11-dimethoxy-13-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

(13S,13aS)-10,11-dimethoxy-13-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 525.65 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,13aS)-10,11-dimethoxy-13-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 98462633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).