6-hydroxy-8-[1-hydroxy-2-[[4-(3-hydroxy-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one

C26H33N3O6 — CID 21072856

About 6-hydroxy-8-[1-hydroxy-2-[[4-(3-hydroxy-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one

6-hydroxy-8-[1-hydroxy-2-[[4-(3-hydroxy-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 21072856) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is 6-hydroxy-8-[1-hydroxy-2-[[4-(3-hydroxy-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-hydroxy-8-[1-hydroxy-2-[[4-(3-hydroxy-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 21072856
• Molecular Formula: C26H33N3O6
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.24
• IUPAC Name: 6-hydroxy-8-[1-hydroxy-2-[[4-(3-hydroxy-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
• SMILES: CC(C)(CCN1C(=O)c2ccccc2C(C)(C)C1O)NCC(O)c1cc(O)cc2c1OCC(=O)N2
• InChI: InChI=1S/C26H33N3O6/c1-25(2,9-10-29-23(33)16-7-5-6-8-18(16)26(3,4)24(29)34)27-13-20(31)17-11-15(30)12-19-22(17)35-14-21(32)28-19/h5-8,11-12,20,24,27,30-31,34H,9-10,13-14H2,1-4H3,(H,28,32)
• InChIKey: ABFAHRMDHUFOGW-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 131.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-8-[1-hydroxy-2-[[4-(3-hydroxy-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-hydroxy-8-[1-hydroxy-2-[[4-(3-hydroxy-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one (CID 21072856) is 6-hydroxy-8-[1-hydroxy-2-[[4-(3-hydroxy-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-hydroxy-8-[1-hydroxy-2-[[4-(3-hydroxy-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-hydroxy-8-[1-hydroxy-2-[[4-(3-hydroxy-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one is CC(C)(CCN1C(=O)c2ccccc2C(C)(C)C1O)NCC(O)c1cc(O)cc2c1OCC(=O)N2.

What is the InChIKey of 6-hydroxy-8-[1-hydroxy-2-[[4-(3-hydroxy-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?

The InChIKey is ABFAHRMDHUFOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-25(2,9-10-29-23(33)16-7-5-6-8-18(16)26(3,4)24(29)34)27-13-20(31)17-11-15(30)12-19-22(17)35-14-21(32)28-19/h5-8,11-12,20,24,27,30-31,34H,9-10,13-14H2,1-4H3,(H,28,32).

What are the key properties of 6-hydroxy-8-[1-hydroxy-2-[[4-(3-hydroxy-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?

6-hydroxy-8-[1-hydroxy-2-[[4-(3-hydroxy-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 483.57 g/mol, XLogP of 2.27, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-8-[1-hydroxy-2-[[4-(3-hydroxy-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 21072856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).