(2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(3,4-dimethylphenyl)boronic acid;methyl (2S)-2-[4-chloro-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,6-dichloro-2,5-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C103H128BCl3N6O16 — CID 161004530

About (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(3,4-dimethylphenyl)boronic acid;methyl (2S)-2-[4-chloro-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,6-dichloro-2,5-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

(2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(3,4-dimethylphenyl)boronic acid;methyl (2S)-2-[4-chloro-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,6-dichloro-2,5-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 161004530) has the molecular formula C103H128BCl3N6O16 and a molecular weight of 1823.35 g/mol. Its IUPAC name is (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(3,4-dimethylphenyl)boronic acid;methyl (2S)-2-[4-chloro-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,6-dichloro-2,5-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(3,4-dimethylphenyl)boronic acid;methyl (2S)-2-[4-chloro-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,6-dichloro-2,5-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 161004530
• Molecular Formula: C103H128BCl3N6O16
• Molecular Weight: 1823.35 g/mol
• Exact Mass: 1820.85
• IUPAC Name: (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(3,4-dimethylphenyl)boronic acid;methyl (2S)-2-[4-chloro-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,6-dichloro-2,5-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc(-c2ccc(C)c(C)c2)c(C)c1-c1ccc2c(c1)NCCO2.COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc(-c2ccc(C)c(C)c2)c(C)c1Cl.COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc(Cl)c(C)c1Cl.Cc1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3)NCCO4)c2C)cc1C.Cc1ccc(B(O)O)cc1C
• InChI: InChI=1S/C30H36N2O4.C29H34N2O4.C22H28ClNO3.C14H19Cl2NO3.C8H11BO2/c1-17-9-10-22(15-18(17)2)27-19(3)25(21-11-12-24-23(16-21)31-13-14-35-24)26(20(4)32-27)28(29(33)34-8)36-30(5,6)7;1-16-8-9-21(14-17(16)2)26-18(3)24(20-10-11-23-22(15-20)30-12-13-34-23)25(19(4)31-26)27(28(32)33)35-29(5,6)7;1-12-9-10-16(11-13(12)2)19-14(3)18(23)17(15(4)24-19)20(21(25)26-8)27-22(5,6)7;1-7-10(15)9(8(2)17-12(7)16)11(13(18)19-6)20-14(3,4)5;1-6-3-4-8(9(10)11)5-7(6)2/h9-12,15-16,28,31H,13-14H2,1-8H3;8-11,14-15,27,30H,12-13H2,1-7H3,(H,32,33);9-11,20H,1-8H3;11H,1-6H3;3-5,10-11H,1-2H3/t28-;27-;20-;11-;/m0000./s1
• InChIKey: TWIDFFQQRVCZBM-DWAMYENTSA-N
• XLogP: 22.56
• TPSA: 287.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1823.35
LogP ≤ 5	22.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(3,4-dimethylphenyl)boronic acid;methyl (2S)-2-[4-chloro-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,6-dichloro-2,5-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(3,4-dimethylphenyl)boronic acid;methyl (2S)-2-[4-chloro-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,6-dichloro-2,5-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 161004530) is (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(3,4-dimethylphenyl)boronic acid;methyl (2S)-2-[4-chloro-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,6-dichloro-2,5-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(3,4-dimethylphenyl)boronic acid;methyl (2S)-2-[4-chloro-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,6-dichloro-2,5-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(3,4-dimethylphenyl)boronic acid;methyl (2S)-2-[4-chloro-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,6-dichloro-2,5-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc(-c2ccc(C)c(C)c2)c(C)c1-c1ccc2c(c1)NCCO2.COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc(-c2ccc(C)c(C)c2)c(C)c1Cl.COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc(Cl)c(C)c1Cl.Cc1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3)NCCO4)c2C)cc1C.Cc1ccc(B(O)O)cc1C.

What is the InChIKey of (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(3,4-dimethylphenyl)boronic acid;methyl (2S)-2-[4-chloro-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,6-dichloro-2,5-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is TWIDFFQQRVCZBM-DWAMYENTSA-N. The full InChI is InChI=1S/C30H36N2O4.C29H34N2O4.C22H28ClNO3.C14H19Cl2NO3.C8H11BO2/c1-17-9-10-22(15-18(17)2)27-19(3)25(21-11-12-24-23(16-21)31-13-14-35-24)26(20(4)32-27)28(29(33)34-8)36-30(5,6)7;1-16-8-9-21(14-17(16)2)26-18(3)24(20-10-11-23-22(15-20)30-12-13-34-23)25(19(4)31-26)27(28(32)33)35-29(5,6)7;1-12-9-10-16(11-13(12)2)19-14(3)18(23)17(15(4)24-19)20(21(25)26-8)27-22(5,6)7;1-7-10(15)9(8(2)17-12(7)16)11(13(18)19-6)20-14(3,4)5;1-6-3-4-8(9(10)11)5-7(6)2/h9-12,15-16,28,31H,13-14H2,1-8H3;8-11,14-15,27,30H,12-13H2,1-7H3,(H,32,33);9-11,20H,1-8H3;11H,1-6H3;3-5,10-11H,1-2H3/t28-;27-;20-;11-;/m0000./s1.

What are the key properties of (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(3,4-dimethylphenyl)boronic acid;methyl (2S)-2-[4-chloro-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,6-dichloro-2,5-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

(2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(3,4-dimethylphenyl)boronic acid;methyl (2S)-2-[4-chloro-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,6-dichloro-2,5-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1823.35 g/mol, XLogP of 22.56, 18 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(3,4-dimethylphenyl)boronic acid;methyl (2S)-2-[4-chloro-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,6-dichloro-2,5-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 161004530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).