6-[(2,9a-dimethyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-1-(8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C33H39N7O2 — CID 167309120

About 6-[(2,9a-dimethyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-1-(8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[(2,9a-dimethyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-1-(8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 167309120) has the molecular formula C33H39N7O2 and a molecular weight of 565.72 g/mol. Its IUPAC name is 6-[(2,9a-dimethyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-1-(8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[(2,9a-dimethyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-1-(8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 167309120
• Molecular Formula: C33H39N7O2
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.32
• IUPAC Name: 6-[(2,9a-dimethyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-1-(8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3cc4c5c(c3)CN(C)CC5(C)CCC4)nc2n1-c1ccc2c(n1)C(O)(CC)CCC2
• InChI: InChI=1S/C33H39N7O2/c1-5-15-39-30(41)25-18-34-31(35-24-16-22-10-7-13-32(3)20-38(4)19-23(17-24)27(22)32)37-29(25)40(39)26-12-11-21-9-8-14-33(42,6-2)28(21)36-26/h5,11-12,16-18,42H,1,6-10,13-15,19-20H2,2-4H3,(H,34,35,37)
• InChIKey: GBJVXHUXHDAPLT-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 101.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
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 6-[(2,9a-dimethyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-1-(8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[(2,9a-dimethyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-1-(8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 167309120) is 6-[(2,9a-dimethyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-1-(8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[(2,9a-dimethyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-1-(8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[(2,9a-dimethyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-1-(8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3cc4c5c(c3)CN(C)CC5(C)CCC4)nc2n1-c1ccc2c(n1)C(O)(CC)CCC2.

What is the InChIKey of 6-[(2,9a-dimethyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-1-(8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is GBJVXHUXHDAPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O2/c1-5-15-39-30(41)25-18-34-31(35-24-16-22-10-7-13-32(3)20-38(4)19-23(17-24)27(22)32)37-29(25)40(39)26-12-11-21-9-8-14-33(42,6-2)28(21)36-26/h5,11-12,16-18,42H,1,6-10,13-15,19-20H2,2-4H3,(H,34,35,37).

What are the key properties of 6-[(2,9a-dimethyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-1-(8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[(2,9a-dimethyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-1-(8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 565.72 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,9a-dimethyl-3,7,8,9-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-1-(8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 167309120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).