3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-(5-bromo-2,3-dihydro-1H-inden-1-yl)morpholine;3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoic acid;methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoate;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetyl iodide

C127H176B3Br2F3IN9O21 — CID 165018094

About 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-(5-bromo-2,3-dihydro-1H-inden-1-yl)morpholine;3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoic acid;methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoate;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetyl iodide

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-(5-bromo-2,3-dihydro-1H-inden-1-yl)morpholine;3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoic acid;methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoate;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetyl iodide (PubChem CID 165018094) has the molecular formula C127H176B3Br2F3IN9O21 and a molecular weight of 2540.99 g/mol. Its IUPAC name is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-(5-bromo-2,3-dihydro-1H-inden-1-yl)morpholine;3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoic acid;methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoate;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetyl iodide.

Molecular Properties

• Compound Name: 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-(5-bromo-2,3-dihydro-1H-inden-1-yl)morpholine;3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoic acid;methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoate;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetyl iodide
• PubChem CID: 165018094
• Molecular Formula: C127H176B3Br2F3IN9O21
• Molecular Weight: 2540.99 g/mol
• Exact Mass: 2538.06
• IUPAC Name: 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-(5-bromo-2,3-dihydro-1H-inden-1-yl)morpholine;3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoic acid;methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoate;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetyl iodide
• SMILES: Brc1ccc2c(c1)CCC2N1CCOCC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)CCC3N2CCOCC2)OC1(C)C.CCN(c1cc(-c2ccc3c(c2)CCC3N2CCOCC2)cc(C(=O)O)c1C)C1CCOCC1.CCN(c1cc(-c2ccc3c(c2)CCC3N2CCOCC2)cc(C(=O)OC)c1C)C1CCOCC1.CCN(c1cc(Br)cc(C(=O)OC)c1C)C1CCOCC1.Cc1cc(C)c(CN)c(=O)[nH]1.O=C(I)C(F)(F)F
• InChI: InChI=1S/C29H38N2O4.C28H36N2O4.C19H28BNO3.C16H22BrNO3.C13H16BrNO.C12H24B2O4.C8H12N2O.C2F3IO/c1-4-31(24-9-13-34-14-10-24)28-19-23(18-26(20(28)2)29(32)33-3)21-5-7-25-22(17-21)6-8-27(25)30-11-15-35-16-12-30;1-3-30(23-8-12-33-13-9-23)27-18-22(17-25(19(27)2)28(31)32)20-4-6-24-21(16-20)5-7-26(24)29-10-14-34-15-11-29;1-18(2)19(3,4)24-20(23-18)15-6-7-16-14(13-15)5-8-17(16)21-9-11-22-12-10-21;1-4-18(13-5-7-21-8-6-13)15-10-12(17)9-14(11(15)2)16(19)20-3;14-11-2-3-12-10(9-11)1-4-13(12)15-5-7-16-8-6-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5-3-6(2)10-8(11)7(5)4-9;3-2(4,5)1(6)7/h5,7,17-19,24,27H,4,6,8-16H2,1-3H3;4,6,16-18,23,26H,3,5,7-15H2,1-2H3,(H,31,32);6-7,13,17H,5,8-12H2,1-4H3;9-10,13H,4-8H2,1-3H3;2-3,9,13H,1,4-8H2;1-8H3;3H,4,9H2,1-2H3,(H,10,11)
• InChIKey: KSYLHWFUEKIVPM-UHFFFAOYSA-N
• XLogP: 22.29
• TPSA: 308.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2540.99
LogP ≤ 5	22.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-(5-bromo-2,3-dihydro-1H-inden-1-yl)morpholine;3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoic acid;methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoate;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetyl iodide?

The IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-(5-bromo-2,3-dihydro-1H-inden-1-yl)morpholine;3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoic acid;methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoate;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetyl iodide (CID 165018094) is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-(5-bromo-2,3-dihydro-1H-inden-1-yl)morpholine;3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoic acid;methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoate;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetyl iodide.

What is the SMILES notation for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-(5-bromo-2,3-dihydro-1H-inden-1-yl)morpholine;3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoic acid;methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoate;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetyl iodide?

The canonical SMILES for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-(5-bromo-2,3-dihydro-1H-inden-1-yl)morpholine;3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoic acid;methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoate;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetyl iodide is Brc1ccc2c(c1)CCC2N1CCOCC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)CCC3N2CCOCC2)OC1(C)C.CCN(c1cc(-c2ccc3c(c2)CCC3N2CCOCC2)cc(C(=O)O)c1C)C1CCOCC1.CCN(c1cc(-c2ccc3c(c2)CCC3N2CCOCC2)cc(C(=O)OC)c1C)C1CCOCC1.CCN(c1cc(Br)cc(C(=O)OC)c1C)C1CCOCC1.Cc1cc(C)c(CN)c(=O)[nH]1.O=C(I)C(F)(F)F.

What is the InChIKey of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-(5-bromo-2,3-dihydro-1H-inden-1-yl)morpholine;3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoic acid;methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoate;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetyl iodide?

The InChIKey is KSYLHWFUEKIVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O4.C28H36N2O4.C19H28BNO3.C16H22BrNO3.C13H16BrNO.C12H24B2O4.C8H12N2O.C2F3IO/c1-4-31(24-9-13-34-14-10-24)28-19-23(18-26(20(28)2)29(32)33-3)21-5-7-25-22(17-21)6-8-27(25)30-11-15-35-16-12-30;1-3-30(23-8-12-33-13-9-23)27-18-22(17-25(19(27)2)28(31)32)20-4-6-24-21(16-20)5-7-26(24)29-10-14-34-15-11-29;1-18(2)19(3,4)24-20(23-18)15-6-7-16-14(13-15)5-8-17(16)21-9-11-22-12-10-21;1-4-18(13-5-7-21-8-6-13)15-10-12(17)9-14(11(15)2)16(19)20-3;14-11-2-3-12-10(9-11)1-4-13(12)15-5-7-16-8-6-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5-3-6(2)10-8(11)7(5)4-9;3-2(4,5)1(6)7/h5,7,17-19,24,27H,4,6,8-16H2,1-3H3;4,6,16-18,23,26H,3,5,7-15H2,1-2H3,(H,31,32);6-7,13,17H,5,8-12H2,1-4H3;9-10,13H,4-8H2,1-3H3;2-3,9,13H,1,4-8H2;1-8H3;3H,4,9H2,1-2H3,(H,10,11);.

What are the key properties of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-(5-bromo-2,3-dihydro-1H-inden-1-yl)morpholine;3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoic acid;methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoate;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetyl iodide?

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-(5-bromo-2,3-dihydro-1H-inden-1-yl)morpholine;3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoic acid;methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoate;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetyl iodide has a molecular weight of 2540.99 g/mol, XLogP of 22.29, 21 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-(5-bromo-2,3-dihydro-1H-inden-1-yl)morpholine;3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoic acid;methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzoate;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]morpholine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetyl iodide is sourced from PubChem (CID 165018094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).