6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

C28H31N3O5S — CID 22422332

About 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 22422332) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
• PubChem CID: 22422332
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
• SMILES: COc1cc2c(cc1OC)C(C(=O)N1CCN(c3ccccc3OC)CC1)C(c1cccs1)N(C)C2=O
• InChI: InChI=1S/C28H31N3O5S/c1-29-26(24-10-7-15-37-24)25(18-16-22(35-3)23(36-4)17-19(18)27(29)32)28(33)31-13-11-30(12-14-31)20-8-5-6-9-21(20)34-2/h5-10,15-17,25-26H,11-14H2,1-4H3
• InChIKey: AEBAGQXVEAYGFP-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 71.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (CID 22422332) is 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is COc1cc2c(cc1OC)C(C(=O)N1CCN(c3ccccc3OC)CC1)C(c1cccs1)N(C)C2=O.

What is the InChIKey of 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?

The InChIKey is AEBAGQXVEAYGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-29-26(24-10-7-15-37-24)25(18-16-22(35-3)23(36-4)17-19(18)27(29)32)28(33)31-13-11-30(12-14-31)20-8-5-6-9-21(20)34-2/h5-10,15-17,25-26H,11-14H2,1-4H3.

What are the key properties of 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?

6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 521.64 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 22422332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).