2-[(3,4-dimethoxyphenyl)-[1-[(2,3-dimethyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C33H45N6O5S+ — CID 59868696

About 2-[(3,4-dimethoxyphenyl)-[1-[(2,3-dimethyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[(3,4-dimethoxyphenyl)-[1-[(2,3-dimethyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 59868696) has the molecular formula C33H45N6O5S+ and a molecular weight of 637.83 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)-[1-[(2,3-dimethyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(3,4-dimethoxyphenyl)-[1-[(2,3-dimethyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
• PubChem CID: 59868696
• Molecular Formula: C33H45N6O5S+
• Molecular Weight: 637.83 g/mol
• Exact Mass: 637.32
• IUPAC Name: 2-[(3,4-dimethoxyphenyl)-[1-[(2,3-dimethyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
• SMILES: CCN1CCN(c2cccc3c2CN(C(c2ccc(OC)c(OC)c2)C2CCN(S(=O)(=O)c4c[n+](C)c(C)[nH]4)CC2)C3=O)CC1
• InChI: InChI=1S/C33H44N6O5S/c1-6-36-16-18-37(19-17-36)28-9-7-8-26-27(28)21-39(33(26)40)32(25-10-11-29(43-4)30(20-25)44-5)24-12-14-38(15-13-24)45(41,42)31-22-35(3)23(2)34-31/h7-11,20,22,24,32H,6,12-19,21H2,1-5H3/p+1
• InChIKey: MSCNLZIYUFTUFA-UHFFFAOYSA-O
• XLogP: 3.10
• TPSA: 102.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.83
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)-[1-[(2,3-dimethyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The IUPAC name of 2-[(3,4-dimethoxyphenyl)-[1-[(2,3-dimethyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 59868696) is 2-[(3,4-dimethoxyphenyl)-[1-[(2,3-dimethyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)-[1-[(2,3-dimethyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The canonical SMILES for 2-[(3,4-dimethoxyphenyl)-[1-[(2,3-dimethyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN(C(c2ccc(OC)c(OC)c2)C2CCN(S(=O)(=O)c4c[n+](C)c(C)[nH]4)CC2)C3=O)CC1.

What is the InChIKey of 2-[(3,4-dimethoxyphenyl)-[1-[(2,3-dimethyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The InChIKey is MSCNLZIYUFTUFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H44N6O5S/c1-6-36-16-18-37(19-17-36)28-9-7-8-26-27(28)21-39(33(26)40)32(25-10-11-29(43-4)30(20-25)44-5)24-12-14-38(15-13-24)45(41,42)31-22-35(3)23(2)34-31/h7-11,20,22,24,32H,6,12-19,21H2,1-5H3/p+1.

What are the key properties of 2-[(3,4-dimethoxyphenyl)-[1-[(2,3-dimethyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

2-[(3,4-dimethoxyphenyl)-[1-[(2,3-dimethyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 637.83 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dimethoxyphenyl)-[1-[(2,3-dimethyl-1H-imidazol-3-ium-5-yl)sulfonyl]piperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 59868696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).