2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)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;2-[(3,4-dimethoxyphenyl)-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C100H129N14O13S3+ — CID 158595969

About 2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)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;2-[(3,4-dimethoxyphenyl)-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)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;2-[(3,4-dimethoxyphenyl)-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 158595969) has the molecular formula C100H129N14O13S3+ and a molecular weight of 1831.42 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)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;2-[(3,4-dimethoxyphenyl)-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)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;2-[(3,4-dimethoxyphenyl)-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
• PubChem CID: 158595969
• Molecular Formula: C100H129N14O13S3+
• Molecular Weight: 1831.42 g/mol
• Exact Mass: 1829.90
• IUPAC Name: 2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)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;2-[(3,4-dimethoxyphenyl)-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
• SMILES: CCN1CCN(c2cccc3c2CN(C(c2ccc(OC)c(OC)c2)C2CCN(Cc4ccccc4)CC2)C3=O)CC1.CCN1CCN(c2cccc3c2CN(C(c2ccc(OC)c(OC)c2)C2CCN(S(=O)(=O)c4c[n+](C)c(C)[nH]4)CC2)C3=O)CC1.CCN1CCN(c2cccc3c2CN(C(c2ccc(OC)c(OC)c2)C2CCN(S(=O)(=O)c4cccs4)CC2)C3=O)CC1
• InChI: InChI=1S/C35H44N4O3.C33H44N6O5S.C32H40N4O5S2/c1-4-36-19-21-38(22-20-36)31-12-8-11-29-30(31)25-39(35(29)40)34(28-13-14-32(41-2)33(23-28)42-3)27-15-17-37(18-16-27)24-26-9-6-5-7-10-26;1-6-36-16-18-37(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;1-4-33-16-18-34(19-17-33)27-8-5-7-25-26(27)22-36(32(25)37)31(24-10-11-28(40-2)29(21-24)41-3)23-12-14-35(15-13-23)43(38,39)30-9-6-20-42-30/h5-14,23,27,34H,4,15-22,24-25H2,1-3H3;7-11,20,22,24,32H,6,12-19,21H2,1-5H3;5-11,20-21,23,31H,4,12-19,22H2,1-3H3/p+1
• InChIKey: IWFVDMPNBLVLBY-UHFFFAOYSA-O
• XLogP: 13.26
• TPSA: 233.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1831.42
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)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;2-[(3,4-dimethoxyphenyl)-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The IUPAC name of 2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)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;2-[(3,4-dimethoxyphenyl)-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 158595969) is 2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)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;2-[(3,4-dimethoxyphenyl)-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)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;2-[(3,4-dimethoxyphenyl)-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)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;2-[(3,4-dimethoxyphenyl)-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN(C(c2ccc(OC)c(OC)c2)C2CCN(Cc4ccccc4)CC2)C3=O)CC1.CCN1CCN(c2cccc3c2CN(C(c2ccc(OC)c(OC)c2)C2CCN(S(=O)(=O)c4c[n+](C)c(C)[nH]4)CC2)C3=O)CC1.CCN1CCN(c2cccc3c2CN(C(c2ccc(OC)c(OC)c2)C2CCN(S(=O)(=O)c4cccs4)CC2)C3=O)CC1.

What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)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;2-[(3,4-dimethoxyphenyl)-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The InChIKey is IWFVDMPNBLVLBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H44N4O3.C33H44N6O5S.C32H40N4O5S2/c1-4-36-19-21-38(22-20-36)31-12-8-11-29-30(31)25-39(35(29)40)34(28-13-14-32(41-2)33(23-28)42-3)27-15-17-37(18-16-27)24-26-9-6-5-7-10-26;1-6-36-16-18-37(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;1-4-33-16-18-34(19-17-33)27-8-5-7-25-26(27)22-36(32(25)37)31(24-10-11-28(40-2)29(21-24)41-3)23-12-14-35(15-13-23)43(38,39)30-9-6-20-42-30/h5-14,23,27,34H,4,15-22,24-25H2,1-3H3;7-11,20,22,24,32H,6,12-19,21H2,1-5H3;5-11,20-21,23,31H,4,12-19,22H2,1-3H3/p+1.

What are the key properties of 2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)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;2-[(3,4-dimethoxyphenyl)-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)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;2-[(3,4-dimethoxyphenyl)-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 1831.42 g/mol, XLogP of 13.26, 27 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)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;2-[(3,4-dimethoxyphenyl)-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 158595969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).