4-[7-[[3-[[4-(1-aminoethyl)piperidin-1-yl]methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

C116H119F3N14O18 — CID 161332222

About 4-[7-[[3-[[4-(1-aminoethyl)piperidin-1-yl]methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[[3-[[4-(1-aminoethyl)piperidin-1-yl]methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 161332222) has the molecular formula C116H119F3N14O18 and a molecular weight of 2054.30 g/mol. Its IUPAC name is 4-[7-[[3-[[4-(1-aminoethyl)piperidin-1-yl]methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[[3-[[4-(1-aminoethyl)piperidin-1-yl]methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 161332222
• Molecular Formula: C116H119F3N14O18
• Molecular Weight: 2054.30 g/mol
• Exact Mass: 2052.88
• IUPAC Name: 4-[7-[[3-[[4-(1-aminoethyl)piperidin-1-yl]methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: CC(N)C1CCN(Cc2cc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)on2)CC1.COc1ccc2c(c1)CCN(Cc1ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc1)C2.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCc6ncccc6C5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCn6nc(C(F)(F)F)nc6C5)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C32H32N2O5.C30H29N3O4.C28H26F3N5O4.C26H32N4O5/c1-38-26-11-9-24-18-33(14-13-23(24)15-26)17-21-5-7-22(8-6-21)20-39-31-4-2-3-27-28(31)19-34(32(27)37)29-12-10-25(35)16-30(29)36;34-23-10-11-27(28(35)15-23)33-18-25-24(30(33)36)4-1-5-29(25)37-19-21-8-6-20(7-9-21)16-32-14-12-26-22(17-32)3-2-13-31-26;29-28(30,31)27-32-25-15-34(10-11-36(25)33-27)13-17-4-6-18(7-5-17)16-40-24-3-1-2-20-21(24)14-35(26(20)39)22-9-8-19(37)12-23(22)38;1-16(27)17-7-9-29(10-8-17)13-18-11-20(35-28-18)15-34-25-4-2-3-21-22(25)14-30(26(21)33)23-6-5-19(31)12-24(23)32/h2-9,11,15,29H,10,12-14,16-20H2,1H3;1-9,13,27H,10-12,14-19H2;1-7,22H,8-16H2;2-4,11,16-17,23H,5-10,12-15,27H2,1H3
• InChIKey: VLOMFRQYAHXSPT-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 372.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2054.30
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[3-[[4-(1-aminoethyl)piperidin-1-yl]methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[7-[[3-[[4-(1-aminoethyl)piperidin-1-yl]methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 161332222) is 4-[7-[[3-[[4-(1-aminoethyl)piperidin-1-yl]methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[7-[[3-[[4-(1-aminoethyl)piperidin-1-yl]methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[7-[[3-[[4-(1-aminoethyl)piperidin-1-yl]methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is CC(N)C1CCN(Cc2cc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)on2)CC1.COc1ccc2c(c1)CCN(Cc1ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc1)C2.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCc6ncccc6C5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCn6nc(C(F)(F)F)nc6C5)cc4)cccc3C2=O)C(=O)C1.

What is the InChIKey of 4-[7-[[3-[[4-(1-aminoethyl)piperidin-1-yl]methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is VLOMFRQYAHXSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O5.C30H29N3O4.C28H26F3N5O4.C26H32N4O5/c1-38-26-11-9-24-18-33(14-13-23(24)15-26)17-21-5-7-22(8-6-21)20-39-31-4-2-3-27-28(31)19-34(32(27)37)29-12-10-25(35)16-30(29)36;34-23-10-11-27(28(35)15-23)33-18-25-24(30(33)36)4-1-5-29(25)37-19-21-8-6-20(7-9-21)16-32-14-12-26-22(17-32)3-2-13-31-26;29-28(30,31)27-32-25-15-34(10-11-36(25)33-27)13-17-4-6-18(7-5-17)16-40-24-3-1-2-20-21(24)14-35(26(20)39)22-9-8-19(37)12-23(22)38;1-16(27)17-7-9-29(10-8-17)13-18-11-20(35-28-18)15-34-25-4-2-3-21-22(25)14-30(26(21)33)23-6-5-19(31)12-24(23)32/h2-9,11,15,29H,10,12-14,16-20H2,1H3;1-9,13,27H,10-12,14-19H2;1-7,22H,8-16H2;2-4,11,16-17,23H,5-10,12-15,27H2,1H3.

What are the key properties of 4-[7-[[3-[[4-(1-aminoethyl)piperidin-1-yl]methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[7-[[3-[[4-(1-aminoethyl)piperidin-1-yl]methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 2054.30 g/mol, XLogP of 14.34, 26 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[3-[[4-(1-aminoethyl)piperidin-1-yl]methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 161332222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).