4-[3-[(2R)-2-[[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]morpholin-4-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

C49H59F2N9O6 — CID 164958117

About 4-[3-[(2R)-2-[[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]morpholin-4-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

4-[3-[(2R)-2-[[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]morpholin-4-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 164958117) has the molecular formula C49H59F2N9O6 and a molecular weight of 908.06 g/mol. Its IUPAC name is 4-[3-[(2R)-2-[[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]morpholin-4-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-[(2R)-2-[[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]morpholin-4-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 164958117
• Molecular Formula: C49H59F2N9O6
• Molecular Weight: 908.06 g/mol
• Exact Mass: 907.46
• IUPAC Name: 4-[3-[(2R)-2-[[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]morpholin-4-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3cccc(NCCCN4CCO[C@H](CN(C)CC5CCC(n6cc(CC(=O)c7coc(-c8ccnc(CCC9CC9)c8)n7)c(C(F)F)n6)CC5)C4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C49H59F2N9O6/c1-30-7-16-41(46(62)54-30)60-48(63)38-5-3-6-39(43(38)49(60)64)53-18-4-20-58-21-22-65-37(28-58)27-57(2)25-32-11-14-36(15-12-32)59-26-34(44(56-59)45(50)51)24-42(61)40-29-66-47(55-40)33-17-19-52-35(23-33)13-10-31-8-9-31/h3,5-6,17,19,23,26,29,31-32,36-37,41,45,53H,1,4,7-16,18,20-22,24-25,27-28H2,2H3,(H,54,62)/t32?,36?,37-,41?/m1/s1
• InChIKey: JGDODMCVQSXSRS-ZJIAEDSBSA-N
• XLogP: 6.89
• TPSA: 168.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.06
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2R)-2-[[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]morpholin-4-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[3-[(2R)-2-[[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]morpholin-4-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 164958117) is 4-[3-[(2R)-2-[[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]morpholin-4-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[3-[(2R)-2-[[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]morpholin-4-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[3-[(2R)-2-[[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]morpholin-4-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3cccc(NCCCN4CCO[C@H](CN(C)CC5CCC(n6cc(CC(=O)c7coc(-c8ccnc(CCC9CC9)c8)n7)c(C(F)F)n6)CC5)C4)c3C2=O)C(=O)N1.

What is the InChIKey of 4-[3-[(2R)-2-[[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]morpholin-4-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is JGDODMCVQSXSRS-ZJIAEDSBSA-N. The full InChI is InChI=1S/C49H59F2N9O6/c1-30-7-16-41(46(62)54-30)60-48(63)38-5-3-6-39(43(38)49(60)64)53-18-4-20-58-21-22-65-37(28-58)27-57(2)25-32-11-14-36(15-12-32)59-26-34(44(56-59)45(50)51)24-42(61)40-29-66-47(55-40)33-17-19-52-35(23-33)13-10-31-8-9-31/h3,5-6,17,19,23,26,29,31-32,36-37,41,45,53H,1,4,7-16,18,20-22,24-25,27-28H2,2H3,(H,54,62)/t32?,36?,37-,41?/m1/s1.

What are the key properties of 4-[3-[(2R)-2-[[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]morpholin-4-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

4-[3-[(2R)-2-[[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]morpholin-4-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 908.06 g/mol, XLogP of 6.89, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2R)-2-[[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]morpholin-4-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 164958117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).