4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one

C117H137F3N14O14 — CID 159624906

About 4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one

4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one (PubChem CID 159624906) has the molecular formula C117H137F3N14O14 and a molecular weight of 2020.46 g/mol. Its IUPAC name is 4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
• PubChem CID: 159624906
• Molecular Formula: C117H137F3N14O14
• Molecular Weight: 2020.46 g/mol
• Exact Mass: 2019.04
• IUPAC Name: 4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CC)C(=O)C5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CCCC)C(=O)C5)cc4)cccc3C2=O)C(=O)N1.C=C1CC[C@](C)(N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CC[C@](C)(N2Cc3c(OCc4ccc(CN5CCC(C)(C)CC5)cc4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H36N4O4.C30H37N3O3.C29H32F3N3O3.C28H32N4O4/c1-3-4-14-33-16-15-32(19-28(33)35)17-22-9-11-23(12-10-22)20-38-27-7-5-6-24-25(27)18-34(30(24)37)26-13-8-21(2)31-29(26)36;1-21-12-13-30(4,28(35)31-21)33-19-25-24(27(33)34)6-5-7-26(25)36-20-23-10-8-22(9-11-23)18-32-16-14-29(2,3)15-17-32;1-19-10-13-28(2,27(37)33-19)35-17-24-23(26(35)36)4-3-5-25(24)38-18-21-8-6-20(7-9-21)16-34-14-11-22(12-15-34)29(30,31)32;1-3-31-14-13-30(17-26(31)33)15-20-8-10-21(11-9-20)18-36-25-6-4-5-22-23(25)16-32(28(22)35)24-12-7-19(2)29-27(24)34/h5-7,9-12,26H,2-4,8,13-20H2,1H3,(H,31,36);5-11H,1,12-20H2,2-4H3,(H,31,35);3-9,22H,1,10-18H2,2H3,(H,33,37);4-6,8-11,24H,2-3,7,12-18H2,1H3,(H,29,34)/t;30-;28-;/m.00./s1
• InChIKey: MOJCCNOVNNKELO-PYJKQTNBSA-N
• XLogP: 16.34
• TPSA: 288.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2020.46
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?

The IUPAC name of 4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one (CID 159624906) is 4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one.

What is the SMILES notation for 4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?

The canonical SMILES for 4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CC)C(=O)C5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CCCC)C(=O)C5)cc4)cccc3C2=O)C(=O)N1.C=C1CC[C@](C)(N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CC[C@](C)(N2Cc3c(OCc4ccc(CN5CCC(C)(C)CC5)cc4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?

The InChIKey is MOJCCNOVNNKELO-PYJKQTNBSA-N. The full InChI is InChI=1S/C30H36N4O4.C30H37N3O3.C29H32F3N3O3.C28H32N4O4/c1-3-4-14-33-16-15-32(19-28(33)35)17-22-9-11-23(12-10-22)20-38-27-7-5-6-24-25(27)18-34(30(24)37)26-13-8-21(2)31-29(26)36;1-21-12-13-30(4,28(35)31-21)33-19-25-24(27(33)34)6-5-7-26(25)36-20-23-10-8-22(9-11-23)18-32-16-14-29(2,3)15-17-32;1-19-10-13-28(2,27(37)33-19)35-17-24-23(26(35)36)4-3-5-25(24)38-18-21-8-6-20(7-9-21)16-34-14-11-22(12-15-34)29(30,31)32;1-3-31-14-13-30(17-26(31)33)15-20-8-10-21(11-9-20)18-36-25-6-4-5-22-23(25)16-32(28(22)35)24-12-7-19(2)29-27(24)34/h5-7,9-12,26H,2-4,8,13-20H2,1H3,(H,31,36);5-11H,1,12-20H2,2-4H3,(H,31,35);3-9,22H,1,10-18H2,2H3,(H,33,37);4-6,8-11,24H,2-3,7,12-18H2,1H3,(H,29,34)/t;30-;28-;/m.00./s1.

What are the key properties of 4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?

4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one has a molecular weight of 2020.46 g/mol, XLogP of 16.34, 28 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 159624906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).