6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one;[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

C74H80N10O11 — CID 159398846

About 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one;[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

6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one;[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 (PubChem CID 159398846) has the molecular formula C74H80N10O11 and a molecular weight of 1285.51 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one;[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.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one;[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
• PubChem CID: 159398846
• Molecular Formula: C74H80N10O11
• Molecular Weight: 1285.51 g/mol
• Exact Mass: 1284.60
• IUPAC Name: 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one;[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
• SMILES: CC(=O)OCc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)c2)cccc1N1CCc2cc(C(C)(C)C)ccc2C1=O.Cn1cc(-c2cccc(N3CCc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
• InChI: InChI=1S/C38H41N5O6.C36H39N5O5/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;1-36(2,3)26-9-10-28-23(18-26)12-13-41(34(28)44)31-7-5-6-27(29(31)22-42)25-19-30(35(45)39(4)21-25)38-32-11-8-24(20-37-32)33(43)40-14-16-46-17-15-40/h6-12,19-22H,13-18,23H2,1-5H3,(H,39,40);5-11,18-21,42H,12-17,22H2,1-4H3,(H,37,38)
• InChIKey: LNBRWVWZBSXRPT-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 240.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.51
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one;[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 (CID 159398846) is 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one;[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.

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

The canonical SMILES for 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one;[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 is CC(=O)OCc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)c2)cccc1N1CCc2cc(C(C)(C)C)ccc2C1=O.Cn1cc(-c2cccc(N3CCc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.

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

The InChIKey is LNBRWVWZBSXRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N5O6.C36H39N5O5/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;1-36(2,3)26-9-10-28-23(18-26)12-13-41(34(28)44)31-7-5-6-27(29(31)22-42)25-19-30(35(45)39(4)21-25)38-32-11-8-24(20-37-32)33(43)40-14-16-46-17-15-40/h6-12,19-22H,13-18,23H2,1-5H3,(H,39,40);5-11,18-21,42H,12-17,22H2,1-4H3,(H,37,38).

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

6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one;[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 has a molecular weight of 1285.51 g/mol, XLogP of 9.88, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one;[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 is sourced from PubChem (CID 159398846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).