3-[3-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methyl (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate;methyl (2S)-3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate

C99H125BBrN7O18 — CID 158908195

About 3-[3-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methyl (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate;methyl (2S)-3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate

3-[3-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methyl (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate;methyl (2S)-3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate (PubChem CID 158908195) has the molecular formula C99H125BBrN7O18 and a molecular weight of 1791.84 g/mol. Its IUPAC name is 3-[3-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methyl (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate;methyl (2S)-3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate.

Molecular Properties

• Compound Name: 3-[3-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methyl (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate;methyl (2S)-3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate
• PubChem CID: 158908195
• Molecular Formula: C99H125BBrN7O18
• Molecular Weight: 1791.84 g/mol
• Exact Mass: 1789.84
• IUPAC Name: 3-[3-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methyl (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate;methyl (2S)-3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate
• SMILES: CCN(c1cc(-c2ccc(COCCOc3ccc4c(c3)C(=O)N([C@H](C(=O)OC)C(C)C)C4)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.CCN(c1cc(Br)cc(C(=O)CCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.COC(=O)[C@H](C(C)C)N1Cc2ccc(OCCOCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2C1=O
• InChI: InChI=1S/C46H56N4O8.C29H38BNO7.C24H31BrN2O3/c1-8-49(36-15-17-56-18-16-36)41-23-35(22-38(31(41)6)43(51)47-25-40-29(4)21-30(5)48-44(40)52)33-11-9-32(10-12-33)27-57-19-20-58-37-14-13-34-26-50(45(53)39(34)24-37)42(28(2)3)46(54)55-7;1-19(2)25(27(33)34-7)31-17-21-10-13-23(16-24(21)26(31)32)36-15-14-35-18-20-8-11-22(12-9-20)30-37-28(3,4)29(5,6)38-30;1-5-27(19-8-10-30-11-9-19)22-14-18(25)13-21(17(22)4)23(28)7-6-20-15(2)12-16(3)26-24(20)29/h9-14,21-24,28,36,42H,8,15-20,25-27H2,1-7H3,(H,47,51)(H,48,52);8-13,16,19,25H,14-15,17-18H2,1-7H3;12-14,19H,5-11H2,1-4H3,(H,26,29)/t42-;25-;/m00./s1
• InChIKey: JGHTYMBLNFOZMZ-AKXSFMIMSA-N
• XLogP: 15.27
• TPSA: 285.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 33
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1791.84
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methyl (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate;methyl (2S)-3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate?

The IUPAC name of 3-[3-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methyl (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate;methyl (2S)-3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate (CID 158908195) is 3-[3-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methyl (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate;methyl (2S)-3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate.

What is the SMILES notation for 3-[3-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methyl (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate;methyl (2S)-3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate?

The canonical SMILES for 3-[3-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methyl (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate;methyl (2S)-3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate is CCN(c1cc(-c2ccc(COCCOc3ccc4c(c3)C(=O)N([C@H](C(=O)OC)C(C)C)C4)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.CCN(c1cc(Br)cc(C(=O)CCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.COC(=O)[C@H](C(C)C)N1Cc2ccc(OCCOCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2C1=O.

What is the InChIKey of 3-[3-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methyl (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate;methyl (2S)-3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate?

The InChIKey is JGHTYMBLNFOZMZ-AKXSFMIMSA-N. The full InChI is InChI=1S/C46H56N4O8.C29H38BNO7.C24H31BrN2O3/c1-8-49(36-15-17-56-18-16-36)41-23-35(22-38(31(41)6)43(51)47-25-40-29(4)21-30(5)48-44(40)52)33-11-9-32(10-12-33)27-57-19-20-58-37-14-13-34-26-50(45(53)39(34)24-37)42(28(2)3)46(54)55-7;1-19(2)25(27(33)34-7)31-17-21-10-13-23(16-24(21)26(31)32)36-15-14-35-18-20-8-11-22(12-9-20)30-37-28(3,4)29(5,6)38-30;1-5-27(19-8-10-30-11-9-19)22-14-18(25)13-21(17(22)4)23(28)7-6-20-15(2)12-16(3)26-24(20)29/h9-14,21-24,28,36,42H,8,15-20,25-27H2,1-7H3,(H,47,51)(H,48,52);8-13,16,19,25H,14-15,17-18H2,1-7H3;12-14,19H,5-11H2,1-4H3,(H,26,29)/t42-;25-;/m00./s1.

What are the key properties of 3-[3-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methyl (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate;methyl (2S)-3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate?

3-[3-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methyl (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate;methyl (2S)-3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate has a molecular weight of 1791.84 g/mol, XLogP of 15.27, 33 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methyl (2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate;methyl (2S)-3-methyl-2-[3-oxo-5-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]ethoxy]-1H-isoindol-2-yl]butanoate is sourced from PubChem (CID 158908195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).