2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C62H82N10O6 — CID 158092860

About 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 158092860) has the molecular formula C62H82N10O6 and a molecular weight of 1063.40 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
• PubChem CID: 158092860
• Molecular Formula: C62H82N10O6
• Molecular Weight: 1063.40 g/mol
• Exact Mass: 1062.64
• IUPAC Name: 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
• SMILES: CCN1CCN(c2cccc3c2CN([C@H](CCCn2ccnc2C(C)C)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCn2ccnc2C)c2ccc(OC)c(OC)c2)C3=O)CC1
• InChI: InChI=1S/C32H43N5O3.C30H39N5O3/c1-6-34-17-19-35(20-18-34)28-10-7-9-25-26(28)22-37(32(25)38)27(24-12-13-29(39-4)30(21-24)40-5)11-8-15-36-16-14-33-31(36)23(2)3;1-5-32-16-18-34(19-17-32)27-9-6-8-24-25(27)21-35(30(24)36)26(10-7-14-33-15-13-31-22(33)2)23-11-12-28(37-3)29(20-23)38-4/h7,9-10,12-14,16,21,23,27H,6,8,11,15,17-20,22H2,1-5H3;6,8-9,11-13,15,20,26H,5,7,10,14,16-19,21H2,1-4H3/t27-;26-/m11/s1
• InChIKey: FOHXRPQXGPZEDP-FQNQXDFGSA-N
• XLogP: 9.87
• TPSA: 126.14 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.40
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 158092860) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

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

The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN([C@H](CCCn2ccnc2C(C)C)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCn2ccnc2C)c2ccc(OC)c(OC)c2)C3=O)CC1.

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

The InChIKey is FOHXRPQXGPZEDP-FQNQXDFGSA-N. The full InChI is InChI=1S/C32H43N5O3.C30H39N5O3/c1-6-34-17-19-35(20-18-34)28-10-7-9-25-26(28)22-37(32(25)38)27(24-12-13-29(39-4)30(21-24)40-5)11-8-15-36-16-14-33-31(36)23(2)3;1-5-32-16-18-34(19-17-32)27-9-6-8-24-25(27)21-35(30(24)36)26(10-7-14-33-15-13-31-22(33)2)23-11-12-28(37-3)29(20-23)38-4/h7,9-10,12-14,16,21,23,27H,6,8,11,15,17-20,22H2,1-5H3;6,8-9,11-13,15,20,26H,5,7,10,14,16-19,21H2,1-4H3/t27-;26-/m11/s1.

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

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 1063.40 g/mol, XLogP of 9.87, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 158092860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).