2-[2-(1-benzylpiperidin-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-2-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C90H116N18O9 — CID 157110441

About 2-[2-(1-benzylpiperidin-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-2-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[2-(1-benzylpiperidin-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-2-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 157110441) has the molecular formula C90H116N18O9 and a molecular weight of 1594.03 g/mol. Its IUPAC name is 2-[2-(1-benzylpiperidin-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-2-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[2-(1-benzylpiperidin-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-2-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
• PubChem CID: 157110441
• Molecular Formula: C90H116N18O9
• Molecular Weight: 1594.03 g/mol
• Exact Mass: 1592.92
• IUPAC Name: 2-[2-(1-benzylpiperidin-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-2-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
• SMILES: CCN1CCN(c2cccc3c2CN(C(CC2CCN(Cc4ccccc4)CC2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCn2cnnn2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCn2ncnn2)c2ccc(OC)c(OC)c2)C3=O)CC1
• InChI: InChI=1S/C36H46N4O3.2C27H35N7O3/c1-4-37-19-21-39(22-20-37)32-12-8-11-30-31(32)26-40(36(30)41)33(29-13-14-34(42-2)35(24-29)43-3)23-27-15-17-38(18-16-27)25-28-9-6-5-7-10-28;1-4-31-13-15-32(16-14-31)24-8-5-7-21-22(24)18-34(27(21)35)23(9-6-12-33-19-28-29-30-33)20-10-11-25(36-2)26(17-20)37-3;1-4-31-13-15-32(16-14-31)24-8-5-7-21-22(24)18-33(27(21)35)23(9-6-12-34-29-19-28-30-34)20-10-11-25(36-2)26(17-20)37-3/h5-14,24,27,33H,4,15-23,25-26H2,1-3H3;2*5,7-8,10-11,17,19,23H,4,6,9,12-16,18H2,1-3H3/t;2*23-/m.11/s1
• InChIKey: AGUDTLXARSGENR-JDBQXYSZSA-N
• XLogP: 11.86
• TPSA: 226.19 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1594.03
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzylpiperidin-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-2-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The IUPAC name of 2-[2-(1-benzylpiperidin-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-2-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 157110441) is 2-[2-(1-benzylpiperidin-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-2-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[2-(1-benzylpiperidin-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-2-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The canonical SMILES for 2-[2-(1-benzylpiperidin-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-2-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN(C(CC2CCN(Cc4ccccc4)CC2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCn2cnnn2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCn2ncnn2)c2ccc(OC)c(OC)c2)C3=O)CC1.

What is the InChIKey of 2-[2-(1-benzylpiperidin-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-2-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The InChIKey is AGUDTLXARSGENR-JDBQXYSZSA-N. The full InChI is InChI=1S/C36H46N4O3.2C27H35N7O3/c1-4-37-19-21-39(22-20-37)32-12-8-11-30-31(32)26-40(36(30)41)33(29-13-14-34(42-2)35(24-29)43-3)23-27-15-17-38(18-16-27)25-28-9-6-5-7-10-28;1-4-31-13-15-32(16-14-31)24-8-5-7-21-22(24)18-34(27(21)35)23(9-6-12-33-19-28-29-30-33)20-10-11-25(36-2)26(17-20)37-3;1-4-31-13-15-32(16-14-31)24-8-5-7-21-22(24)18-33(27(21)35)23(9-6-12-34-29-19-28-30-34)20-10-11-25(36-2)26(17-20)37-3/h5-14,24,27,33H,4,15-23,25-26H2,1-3H3;2*5,7-8,10-11,17,19,23H,4,6,9,12-16,18H2,1-3H3/t;2*23-/m.11/s1.

What are the key properties of 2-[2-(1-benzylpiperidin-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-2-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

2-[2-(1-benzylpiperidin-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-2-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 1594.03 g/mol, XLogP of 11.86, 30 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-benzylpiperidin-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-2-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 157110441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).