2-[3-methoxy-2-methyl-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-5-(5-methyl-2-sulfophenyl)phenyl]-4-methylbenzenesulfonic acid

C37H41N3O8S2 — CID 175884559

About 2-[3-methoxy-2-methyl-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-5-(5-methyl-2-sulfophenyl)phenyl]-4-methylbenzenesulfonic acid

2-[3-methoxy-2-methyl-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-5-(5-methyl-2-sulfophenyl)phenyl]-4-methylbenzenesulfonic acid (PubChem CID 175884559) has the molecular formula C37H41N3O8S2 and a molecular weight of 719.88 g/mol. Its IUPAC name is 2-[3-methoxy-2-methyl-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-5-(5-methyl-2-sulfophenyl)phenyl]-4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[3-methoxy-2-methyl-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-5-(5-methyl-2-sulfophenyl)phenyl]-4-methylbenzenesulfonic acid
• PubChem CID: 175884559
• Molecular Formula: C37H41N3O8S2
• Molecular Weight: 719.88 g/mol
• Exact Mass: 719.23
• IUPAC Name: 2-[3-methoxy-2-methyl-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-5-(5-methyl-2-sulfophenyl)phenyl]-4-methylbenzenesulfonic acid
• SMILES: COc1c(C)c(-c2cc(C)ccc2S(=O)(=O)O)cc(-c2cc(C)ccc2S(=O)(=O)O)c1C(=O)N1Cc2ccc(CN3CCN(C)CC3)cc2C1
• InChI: InChI=1S/C37H41N3O8S2/c1-23-6-10-33(49(42,43)44)30(16-23)29-19-32(31-17-24(2)7-11-34(31)50(45,46)47)35(36(48-5)25(29)3)37(41)40-21-27-9-8-26(18-28(27)22-40)20-39-14-12-38(4)13-15-39/h6-11,16-19H,12-15,20-22H2,1-5H3,(H,42,43,44)(H,45,46,47)
• InChIKey: QWQUSZJSVWLLNY-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 144.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.88
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-2-methyl-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-5-(5-methyl-2-sulfophenyl)phenyl]-4-methylbenzenesulfonic acid?

The IUPAC name of 2-[3-methoxy-2-methyl-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-5-(5-methyl-2-sulfophenyl)phenyl]-4-methylbenzenesulfonic acid (CID 175884559) is 2-[3-methoxy-2-methyl-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-5-(5-methyl-2-sulfophenyl)phenyl]-4-methylbenzenesulfonic acid.

What is the SMILES notation for 2-[3-methoxy-2-methyl-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-5-(5-methyl-2-sulfophenyl)phenyl]-4-methylbenzenesulfonic acid?

The canonical SMILES for 2-[3-methoxy-2-methyl-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-5-(5-methyl-2-sulfophenyl)phenyl]-4-methylbenzenesulfonic acid is COc1c(C)c(-c2cc(C)ccc2S(=O)(=O)O)cc(-c2cc(C)ccc2S(=O)(=O)O)c1C(=O)N1Cc2ccc(CN3CCN(C)CC3)cc2C1.

What is the InChIKey of 2-[3-methoxy-2-methyl-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-5-(5-methyl-2-sulfophenyl)phenyl]-4-methylbenzenesulfonic acid?

The InChIKey is QWQUSZJSVWLLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O8S2/c1-23-6-10-33(49(42,43)44)30(16-23)29-19-32(31-17-24(2)7-11-34(31)50(45,46)47)35(36(48-5)25(29)3)37(41)40-21-27-9-8-26(18-28(27)22-40)20-39-14-12-38(4)13-15-39/h6-11,16-19H,12-15,20-22H2,1-5H3,(H,42,43,44)(H,45,46,47).

What are the key properties of 2-[3-methoxy-2-methyl-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-5-(5-methyl-2-sulfophenyl)phenyl]-4-methylbenzenesulfonic acid?

2-[3-methoxy-2-methyl-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-5-(5-methyl-2-sulfophenyl)phenyl]-4-methylbenzenesulfonic acid has a molecular weight of 719.88 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methoxy-2-methyl-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-5-(5-methyl-2-sulfophenyl)phenyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 175884559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).