1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C19H21N5O2S — CID 139482317

About 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139482317) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 139482317
• Molecular Formula: C19H21N5O2S
• Molecular Weight: 383.48 g/mol
• Exact Mass: 383.14
• IUPAC Name: 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(SC)nc2n1-c1ccc2c(n1)C(C)(O)CCC2
• InChI: InChI=1S/C19H21N5O2S/c1-4-10-23-17(25)13-11-20-18(27-3)22-16(13)24(23)14-8-7-12-6-5-9-19(2,26)15(12)21-14/h4,7-8,11,26H,1,5-6,9-10H2,2-3H3
• InChIKey: MYCYITHPVRMTBB-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 85.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.48
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 139482317) is 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(SC)nc2n1-c1ccc2c(n1)C(C)(O)CCC2.

What is the InChIKey of 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is MYCYITHPVRMTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-4-10-23-17(25)13-11-20-18(27-3)22-16(13)24(23)14-8-7-12-6-5-9-19(2,26)15(12)21-14/h4,7-8,11,26H,1,5-6,9-10H2,2-3H3.

What are the key properties of 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 383.48 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139482317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).