(3S,4S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one

C32H35N3O6S — CID 92906964

About (3S,4S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one

(3S,4S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 92906964) has the molecular formula C32H35N3O6S and a molecular weight of 589.71 g/mol. Its IUPAC name is (3S,4S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: (3S,4S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one
• PubChem CID: 92906964
• Molecular Formula: C32H35N3O6S
• Molecular Weight: 589.71 g/mol
• Exact Mass: 589.22
• IUPAC Name: (3S,4S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one
• SMILES: COc1cc2c(cc1OC)[C@H](C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)[C@@H](c1ccc(SC)cc1)N(C)C2=O
• InChI: InChI=1S/C32H35N3O6S/c1-33-30(21-6-8-22(42-4)9-7-21)29(23-16-26(38-2)27(39-3)17-24(23)31(33)36)32(37)35-13-11-34(12-14-35)18-20-5-10-25-28(15-20)41-19-40-25/h5-10,15-17,29-30H,11-14,18-19H2,1-4H3/t29-,30+/m0/s1
• InChIKey: UNFXZYSBFXWENQ-XZWHSSHBSA-N
• XLogP: 4.41
• TPSA: 80.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.71
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one?

The IUPAC name of (3S,4S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one (CID 92906964) is (3S,4S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for (3S,4S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for (3S,4S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one is COc1cc2c(cc1OC)[C@H](C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)[C@@H](c1ccc(SC)cc1)N(C)C2=O.

What is the InChIKey of (3S,4S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one?

The InChIKey is UNFXZYSBFXWENQ-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H35N3O6S/c1-33-30(21-6-8-22(42-4)9-7-21)29(23-16-26(38-2)27(39-3)17-24(23)31(33)36)32(37)35-13-11-34(12-14-35)18-20-5-10-25-28(15-20)41-19-40-25/h5-10,15-17,29-30H,11-14,18-19H2,1-4H3/t29-,30+/m0/s1.

What are the key properties of (3S,4S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one?

(3S,4S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 589.71 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 92906964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).