3-[7-[(2-amino-3-methyl-2H-pyrrol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

C99H103F3N10O18S — CID 158372774

About 3-[7-[(2-amino-3-methyl-2H-pyrrol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

3-[7-[(2-amino-3-methyl-2H-pyrrol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 158372774) has the molecular formula C99H103F3N10O18S and a molecular weight of 1810.03 g/mol. Its IUPAC name is 3-[7-[(2-amino-3-methyl-2H-pyrrol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 3-[7-[(2-amino-3-methyl-2H-pyrrol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 158372774
• Molecular Formula: C99H103F3N10O18S
• Molecular Weight: 1810.03 g/mol
• Exact Mass: 1808.71
• IUPAC Name: 3-[7-[(2-amino-3-methyl-2H-pyrrol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: CC1=CC(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)=NC1N.C[C@]1(N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)CCC(=O)CC1=O.O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCSCC5)cc4)c3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC[C@H]5C(F)(F)F)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C27H27F3N2O4.C27H30N2O5.C26H26N2O5S.C19H20N4O4/c28-27(29,30)25-5-2-12-31(25)14-17-6-8-18(9-7-17)16-36-24-4-1-3-20-21(24)15-32(26(20)35)22-11-10-19(33)13-23(22)34;1-27(10-9-21(30)15-25(27)31)29-17-23-22(26(29)32)3-2-4-24(23)34-18-20-7-5-19(6-8-20)16-28-11-13-33-14-12-28;29-19-8-9-21(22(30)14-19)28-25(31)20-2-1-3-23(24(20)26(28)32)33-16-18-6-4-17(5-7-18)15-27-10-12-34-13-11-27;1-10-7-11(21-17(10)20)9-27-15-4-2-3-12-13(15)8-23(19(12)26)14-5-6-16(24)22-18(14)25/h1,3-4,6-9,22,25H,2,5,10-16H2;2-8H,9-18H2,1H3;1-7,21H,8-16H2;2-4,7,14,17H,5-6,8-9,20H2,1H3,(H,22,24,25)/t22?,25-;27-;;/m00../s1
• InChIKey: GUUZAMXXXVGPPO-IDBOJPNVSA-N
• XLogP: 11.19
• TPSA: 341.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1810.03
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(2-amino-3-methyl-2H-pyrrol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 3-[7-[(2-amino-3-methyl-2H-pyrrol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 158372774) is 3-[7-[(2-amino-3-methyl-2H-pyrrol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 3-[7-[(2-amino-3-methyl-2H-pyrrol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 3-[7-[(2-amino-3-methyl-2H-pyrrol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is CC1=CC(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)=NC1N.C[C@]1(N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)CCC(=O)CC1=O.O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCSCC5)cc4)c3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC[C@H]5C(F)(F)F)cc4)cccc3C2=O)C(=O)C1.

What is the InChIKey of 3-[7-[(2-amino-3-methyl-2H-pyrrol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is GUUZAMXXXVGPPO-IDBOJPNVSA-N. The full InChI is InChI=1S/C27H27F3N2O4.C27H30N2O5.C26H26N2O5S.C19H20N4O4/c28-27(29,30)25-5-2-12-31(25)14-17-6-8-18(9-7-17)16-36-24-4-1-3-20-21(24)15-32(26(20)35)22-11-10-19(33)13-23(22)34;1-27(10-9-21(30)15-25(27)31)29-17-23-22(26(29)32)3-2-4-24(23)34-18-20-7-5-19(6-8-20)16-28-11-13-33-14-12-28;29-19-8-9-21(22(30)14-19)28-25(31)20-2-1-3-23(24(20)26(28)32)33-16-18-6-4-17(5-7-18)15-27-10-12-34-13-11-27;1-10-7-11(21-17(10)20)9-27-15-4-2-3-12-13(15)8-23(19(12)26)14-5-6-16(24)22-18(14)25/h1,3-4,6-9,22,25H,2,5,10-16H2;2-8H,9-18H2,1H3;1-7,21H,8-16H2;2-4,7,14,17H,5-6,8-9,20H2,1H3,(H,22,24,25)/t22?,25-;27-;;/m00../s1.

What are the key properties of 3-[7-[(2-amino-3-methyl-2H-pyrrol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

3-[7-[(2-amino-3-methyl-2H-pyrrol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 1810.03 g/mol, XLogP of 11.19, 22 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[(2-amino-3-methyl-2H-pyrrol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 158372774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).