5-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]-3H-isoindol-1-one;3-[3-oxo-6-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C104H120F3N17O12 — CID 159990464

About 5-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]-3H-isoindol-1-one;3-[3-oxo-6-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

5-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]-3H-isoindol-1-one;3-[3-oxo-6-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 159990464) has the molecular formula C104H120F3N17O12 and a molecular weight of 1857.20 g/mol. Its IUPAC name is 5-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]-3H-isoindol-1-one;3-[3-oxo-6-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 5-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]-3H-isoindol-1-one;3-[3-oxo-6-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 159990464
• Molecular Formula: C104H120F3N17O12
• Molecular Weight: 1857.20 g/mol
• Exact Mass: 1855.93
• IUPAC Name: 5-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]-3H-isoindol-1-one;3-[3-oxo-6-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(C(F)(F)F)cn5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(C4CCN(Cc5cnc(OC)nc5)CC4)ccc3C2=O)C(=O)N1.CC(C)Oc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.CC(C)n1nccc1CN1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C28H33N3O4.C26H27F3N4O2.C25H29N5O3.C25H31N5O3/c1-18(2)35-23-6-3-19(4-7-23)16-30-13-11-20(12-14-30)21-5-8-24-22(15-21)17-31(28(24)34)25-9-10-26(32)29-27(25)33;1-16-2-7-23(24(34)31-16)33-14-19-12-18(3-6-22(19)25(33)35)17-8-10-32(11-9-17)15-21-5-4-20(13-30-21)26(27,28)29;1-16-3-6-22(23(31)28-16)30-15-20-11-19(4-5-21(20)24(30)32)18-7-9-29(10-8-18)14-17-12-26-25(33-2)27-13-17;1-16(2)30-20(7-10-26-30)15-28-11-8-17(9-12-28)18-3-4-21-19(13-18)14-29(25(21)33)22-5-6-23(31)27-24(22)32/h3-8,15,18,20,25H,9-14,16-17H2,1-2H3,(H,29,32,33);3-6,12-13,17,23H,1-2,7-11,14-15H2,(H,31,34);4-5,11-13,18,22H,1,3,6-10,14-15H2,2H3,(H,28,31);3-4,7,10,13,16-17,22H,5-6,8-9,11-12,14-15H2,1-2H3,(H,27,31,32)
• InChIKey: OGWQAPWQPMVBNY-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 319.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1857.20
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]-3H-isoindol-1-one;3-[3-oxo-6-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 5-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]-3H-isoindol-1-one;3-[3-oxo-6-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 159990464) is 5-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]-3H-isoindol-1-one;3-[3-oxo-6-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 5-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]-3H-isoindol-1-one;3-[3-oxo-6-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 5-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]-3H-isoindol-1-one;3-[3-oxo-6-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is C=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(C(F)(F)F)cn5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(C4CCN(Cc5cnc(OC)nc5)CC4)ccc3C2=O)C(=O)N1.CC(C)Oc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.CC(C)n1nccc1CN1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 5-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]-3H-isoindol-1-one;3-[3-oxo-6-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is OGWQAPWQPMVBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4.C26H27F3N4O2.C25H29N5O3.C25H31N5O3/c1-18(2)35-23-6-3-19(4-7-23)16-30-13-11-20(12-14-30)21-5-8-24-22(15-21)17-31(28(24)34)25-9-10-26(32)29-27(25)33;1-16-2-7-23(24(34)31-16)33-14-19-12-18(3-6-22(19)25(33)35)17-8-10-32(11-9-17)15-21-5-4-20(13-30-21)26(27,28)29;1-16-3-6-22(23(31)28-16)30-15-20-11-19(4-5-21(20)24(30)32)18-7-9-29(10-8-18)14-17-12-26-25(33-2)27-13-17;1-16(2)30-20(7-10-26-30)15-28-11-8-17(9-12-28)18-3-4-21-19(13-18)14-29(25(21)33)22-5-6-23(31)27-24(22)32/h3-8,15,18,20,25H,9-14,16-17H2,1-2H3,(H,29,32,33);3-6,12-13,17,23H,1-2,7-11,14-15H2,(H,31,34);4-5,11-13,18,22H,1,3,6-10,14-15H2,2H3,(H,28,31);3-4,7,10,13,16-17,22H,5-6,8-9,11-12,14-15H2,1-2H3,(H,27,31,32).

What are the key properties of 5-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]-3H-isoindol-1-one;3-[3-oxo-6-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

5-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]-3H-isoindol-1-one;3-[3-oxo-6-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1857.20 g/mol, XLogP of 13.06, 20 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]-3H-isoindol-1-one;3-[3-oxo-6-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 159990464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).