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

C36H39N5O4 — CID 123259453

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

6-tert-butyl-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 123259453) has the molecular formula C36H39N5O4 and a molecular weight of 605.74 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 123259453
• Molecular Formula: C36H39N5O4
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.30
• IUPAC Name: 6-tert-butyl-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
• SMILES: Cc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)c2)cccc1N1CCc2cc(C(C)(C)C)ccc2C1=O
• InChI: InChI=1S/C36H39N5O4/c1-23-28(7-6-8-31(23)41-14-13-24-19-27(36(2,3)4)10-11-29(24)34(41)43)26-20-30(35(44)39(5)22-26)38-32-12-9-25(21-37-32)33(42)40-15-17-45-18-16-40/h6-12,19-22H,13-18H2,1-5H3,(H,37,38)
• InChIKey: QAHDGJRFWPKAAL-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 123259453) is 6-tert-butyl-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one.

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

The canonical SMILES for 6-tert-butyl-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one is Cc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)c2)cccc1N1CCc2cc(C(C)(C)C)ccc2C1=O.

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

The InChIKey is QAHDGJRFWPKAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O4/c1-23-28(7-6-8-31(23)41-14-13-24-19-27(36(2,3)4)10-11-29(24)34(41)43)26-20-30(35(44)39(5)22-26)38-32-12-9-25(21-37-32)33(42)40-15-17-45-18-16-40/h6-12,19-22H,13-18H2,1-5H3,(H,37,38).

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

6-tert-butyl-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 605.74 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 123259453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).