4-ethyl-6-[3-oxo-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-1,4-benzoxazin-3-one

C30H33N7O3 — CID 155362796

About 4-ethyl-6-[3-oxo-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-1,4-benzoxazin-3-one

4-ethyl-6-[3-oxo-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-1,4-benzoxazin-3-one (PubChem CID 155362796) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is 4-ethyl-6-[3-oxo-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 4-ethyl-6-[3-oxo-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-1,4-benzoxazin-3-one
• PubChem CID: 155362796
• Molecular Formula: C30H33N7O3
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.26
• IUPAC Name: 4-ethyl-6-[3-oxo-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-1,4-benzoxazin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)C(C)(C)N(C)CC4)nc2n1-c1ccc2c(c1)N(CC)C(=O)CO2
• InChI: InChI=1S/C30H33N7O3/c1-6-13-36-28(39)22-17-31-29(32-20-9-8-19-12-14-34(5)30(3,4)23(19)15-20)33-27(22)37(36)21-10-11-25-24(16-21)35(7-2)26(38)18-40-25/h6,8-11,15-17H,1,7,12-14,18H2,2-5H3,(H,31,32,33)
• InChIKey: DLIDFSGVCTZNDR-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 97.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[3-oxo-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-1,4-benzoxazin-3-one?

The IUPAC name of 4-ethyl-6-[3-oxo-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-1,4-benzoxazin-3-one (CID 155362796) is 4-ethyl-6-[3-oxo-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-1,4-benzoxazin-3-one.

What is the SMILES notation for 4-ethyl-6-[3-oxo-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-1,4-benzoxazin-3-one?

The canonical SMILES for 4-ethyl-6-[3-oxo-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-1,4-benzoxazin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)C(C)(C)N(C)CC4)nc2n1-c1ccc2c(c1)N(CC)C(=O)CO2.

What is the InChIKey of 4-ethyl-6-[3-oxo-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-1,4-benzoxazin-3-one?

The InChIKey is DLIDFSGVCTZNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3/c1-6-13-36-28(39)22-17-31-29(32-20-9-8-19-12-14-34(5)30(3,4)23(19)15-20)33-27(22)37(36)21-10-11-25-24(16-21)35(7-2)26(38)18-40-25/h6,8-11,15-17H,1,7,12-14,18H2,2-5H3,(H,31,32,33).

What are the key properties of 4-ethyl-6-[3-oxo-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-1,4-benzoxazin-3-one?

4-ethyl-6-[3-oxo-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-1,4-benzoxazin-3-one has a molecular weight of 539.64 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-6-[3-oxo-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 155362796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).