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-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C48H57F2N9O7 — CID 159653549

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-(2,6-dioxopiperidin-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-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 159653549) has the molecular formula C48H57F2N9O7 and a molecular weight of 910.04 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-(2,6-dioxopiperidin-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-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 159653549
• Molecular Formula: C48H57F2N9O7
• Molecular Weight: 910.04 g/mol
• Exact Mass: 909.43
• 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-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CN(CC1CCC(n2cc(CC(=O)c3coc(-c4ccnc(CCC5CC5)c4)n3)c(C(F)F)n2)CC1)C[C@@H]1CN(CCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCO1
• InChI: InChI=1S/C48H57F2N9O7/c1-56(26-35-27-57(20-21-65-35)19-3-17-52-37-5-2-4-36-42(37)48(64)59(47(36)63)39-14-15-41(61)54-45(39)62)24-30-9-12-34(13-10-30)58-25-32(43(55-58)44(49)50)23-40(60)38-28-66-46(53-38)31-16-18-51-33(22-31)11-8-29-6-7-29/h2,4-5,16,18,22,25,28-30,34-35,39,44,52H,3,6-15,17,19-21,23-24,26-27H2,1H3,(H,54,61,62)/t30?,34?,35-,39?/m1/s1
• InChIKey: MRWNVLVFOUCINX-FTLQCXHTSA-N
• XLogP: 5.91
• TPSA: 185.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.04
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-(2,6-dioxopiperidin-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-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 159653549) 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-(2,6-dioxopiperidin-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-(2,6-dioxopiperidin-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-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CN(CC1CCC(n2cc(CC(=O)c3coc(-c4ccnc(CCC5CC5)c4)n3)c(C(F)F)n2)CC1)C[C@@H]1CN(CCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCO1.

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-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is MRWNVLVFOUCINX-FTLQCXHTSA-N. The full InChI is InChI=1S/C48H57F2N9O7/c1-56(26-35-27-57(20-21-65-35)19-3-17-52-37-5-2-4-36-42(37)48(64)59(47(36)63)39-14-15-41(61)54-45(39)62)24-30-9-12-34(13-10-30)58-25-32(43(55-58)44(49)50)23-40(60)38-28-66-46(53-38)31-16-18-51-33(22-31)11-8-29-6-7-29/h2,4-5,16,18,22,25,28-30,34-35,39,44,52H,3,6-15,17,19-21,23-24,26-27H2,1H3,(H,54,61,62)/t30?,34?,35-,39?/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-(2,6-dioxopiperidin-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-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 910.04 g/mol, XLogP of 5.91, 19 rotatable bonds, 2 hydrogen bond donors, and 14 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-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 159653549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).