[2-bromo-6-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]methyl acetate;[2-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

C82H94BBrN10O14 — CID 161461884

About [2-bromo-6-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]methyl acetate;[2-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

[2-bromo-6-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]methyl acetate;[2-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 161461884) has the molecular formula C82H94BBrN10O14 and a molecular weight of 1534.43 g/mol. Its IUPAC name is [2-bromo-6-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]methyl acetate;[2-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

Molecular Properties

• Compound Name: [2-bromo-6-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]methyl acetate;[2-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
• PubChem CID: 161461884
• Molecular Formula: C82H94BBrN10O14
• Molecular Weight: 1534.43 g/mol
• Exact Mass: 1532.62
• IUPAC Name: [2-bromo-6-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]methyl acetate;[2-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
• SMILES: CC(=O)OCc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)c2)cccc1N1CCc2cc(C(C)(C)C)ccc2C1=O.CC(=O)OCc1c(Br)cccc1N1CCc2cc(C(C)(C)C)ccc2C1=O.Cn1cc(B2OC(C)(C)C(C)(C)O2)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
• InChI: InChI=1S/C38H41N5O6.C22H29BN4O5.C22H24BrNO3/c1-24(44)49-23-31-29(7-6-8-33(31)43-14-13-25-19-28(38(2,3)4)10-11-30(25)36(43)46)27-20-32(37(47)41(5)22-27)40-34-12-9-26(21-39-34)35(45)42-15-17-48-18-16-42;1-21(2)22(3,4)32-23(31-21)16-12-17(20(29)26(5)14-16)25-18-7-6-15(13-24-18)19(28)27-8-10-30-11-9-27;1-14(25)27-13-18-19(23)6-5-7-20(18)24-11-10-15-12-16(22(2,3)4)8-9-17(15)21(24)26/h6-12,19-22H,13-18,23H2,1-5H3,(H,39,40);6-7,12-14H,8-11H2,1-5H3,(H,24,25);5-9,12H,10-11,13H2,1-4H3
• InChIKey: WBXPNVLELJOOFY-UHFFFAOYSA-N
• XLogP: 11.53
• TPSA: 264.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1534.43
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]methyl acetate;[2-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?

The IUPAC name of [2-bromo-6-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]methyl acetate;[2-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 161461884) is [2-bromo-6-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]methyl acetate;[2-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

What is the SMILES notation for [2-bromo-6-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]methyl acetate;[2-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?

The canonical SMILES for [2-bromo-6-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]methyl acetate;[2-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is CC(=O)OCc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)c2)cccc1N1CCc2cc(C(C)(C)C)ccc2C1=O.CC(=O)OCc1c(Br)cccc1N1CCc2cc(C(C)(C)C)ccc2C1=O.Cn1cc(B2OC(C)(C)C(C)(C)O2)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.

What is the InChIKey of [2-bromo-6-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]methyl acetate;[2-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?

The InChIKey is WBXPNVLELJOOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N5O6.C22H29BN4O5.C22H24BrNO3/c1-24(44)49-23-31-29(7-6-8-33(31)43-14-13-25-19-28(38(2,3)4)10-11-30(25)36(43)46)27-20-32(37(47)41(5)22-27)40-34-12-9-26(21-39-34)35(45)42-15-17-48-18-16-42;1-21(2)22(3,4)32-23(31-21)16-12-17(20(29)26(5)14-16)25-18-7-6-15(13-24-18)19(28)27-8-10-30-11-9-27;1-14(25)27-13-18-19(23)6-5-7-20(18)24-11-10-15-12-16(22(2,3)4)8-9-17(15)21(24)26/h6-12,19-22H,13-18,23H2,1-5H3,(H,39,40);6-7,12-14H,8-11H2,1-5H3,(H,24,25);5-9,12H,10-11,13H2,1-4H3.

What are the key properties of [2-bromo-6-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]methyl acetate;[2-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?

[2-bromo-6-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]methyl acetate;[2-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 1534.43 g/mol, XLogP of 11.53, 14 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-6-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]methyl acetate;[2-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 161461884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).