2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one

C28H34N4O5S — CID 22430231

About 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one

2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one (PubChem CID 22430231) has the molecular formula C28H34N4O5S and a molecular weight of 538.67 g/mol. Its IUPAC name is 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one
• PubChem CID: 22430231
• Molecular Formula: C28H34N4O5S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.22
• IUPAC Name: 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one
• SMILES: COc1ccc(N2CCN(C(=O)Cn3cc(S(=O)(=O)N4CCC(C)CC4)c4ccccc4c3=O)CC2)cc1
• InChI: InChI=1S/C28H34N4O5S/c1-21-11-13-32(14-12-21)38(35,36)26-19-31(28(34)25-6-4-3-5-24(25)26)20-27(33)30-17-15-29(16-18-30)22-7-9-23(37-2)10-8-22/h3-10,19,21H,11-18,20H2,1-2H3
• InChIKey: MFNJCPWAQWDRBQ-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 92.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one?

The IUPAC name of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one (CID 22430231) is 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one.

What is the SMILES notation for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one?

The canonical SMILES for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one is COc1ccc(N2CCN(C(=O)Cn3cc(S(=O)(=O)N4CCC(C)CC4)c4ccccc4c3=O)CC2)cc1.

What is the InChIKey of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one?

The InChIKey is MFNJCPWAQWDRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5S/c1-21-11-13-32(14-12-21)38(35,36)26-19-31(28(34)25-6-4-3-5-24(25)26)20-27(33)30-17-15-29(16-18-30)22-7-9-23(37-2)10-8-22/h3-10,19,21H,11-18,20H2,1-2H3.

What are the key properties of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one?

2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one has a molecular weight of 538.67 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one is sourced from PubChem (CID 22430231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).