6-[6-[[1-(1-acetylpiperidin-4-yl)indol-5-yl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one

C34H36N8O4 — CID 155363646

About 6-[6-[[1-(1-acetylpiperidin-4-yl)indol-5-yl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one

6-[6-[[1-(1-acetylpiperidin-4-yl)indol-5-yl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one (PubChem CID 155363646) has the molecular formula C34H36N8O4 and a molecular weight of 620.71 g/mol. Its IUPAC name is 6-[6-[[1-(1-acetylpiperidin-4-yl)indol-5-yl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[6-[[1-(1-acetylpiperidin-4-yl)indol-5-yl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one
• PubChem CID: 155363646
• Molecular Formula: C34H36N8O4
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.29
• IUPAC Name: 6-[6-[[1-(1-acetylpiperidin-4-yl)indol-5-yl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(ccn4C4CCN(C(C)=O)CC4)c3)nc2n1-c1ccc2c(c1)N(CCC)C(=O)CO2
• InChI: InChI=1S/C34H36N8O4/c1-4-13-40-29-19-26(7-9-30(29)46-21-31(40)44)42-32-27(33(45)41(42)14-5-2)20-35-34(37-32)36-24-6-8-28-23(18-24)10-17-39(28)25-11-15-38(16-12-25)22(3)43/h5-10,17-20,25H,2,4,11-16,21H2,1,3H3,(H,35,36,37)
• InChIKey: CGUWSRMTSQERIG-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 119.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-[[1-(1-acetylpiperidin-4-yl)indol-5-yl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one?

The IUPAC name of 6-[6-[[1-(1-acetylpiperidin-4-yl)indol-5-yl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one (CID 155363646) is 6-[6-[[1-(1-acetylpiperidin-4-yl)indol-5-yl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[6-[[1-(1-acetylpiperidin-4-yl)indol-5-yl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[6-[[1-(1-acetylpiperidin-4-yl)indol-5-yl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(ccn4C4CCN(C(C)=O)CC4)c3)nc2n1-c1ccc2c(c1)N(CCC)C(=O)CO2.

What is the InChIKey of 6-[6-[[1-(1-acetylpiperidin-4-yl)indol-5-yl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one?

The InChIKey is CGUWSRMTSQERIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O4/c1-4-13-40-29-19-26(7-9-30(29)46-21-31(40)44)42-32-27(33(45)41(42)14-5-2)20-35-34(37-32)36-24-6-8-28-23(18-24)10-17-39(28)25-11-15-38(16-12-25)22(3)43/h5-10,17-20,25H,2,4,11-16,21H2,1,3H3,(H,35,36,37).

What are the key properties of 6-[6-[[1-(1-acetylpiperidin-4-yl)indol-5-yl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one?

6-[6-[[1-(1-acetylpiperidin-4-yl)indol-5-yl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one has a molecular weight of 620.71 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[[1-(1-acetylpiperidin-4-yl)indol-5-yl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 155363646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).