2-cyclobutylsulfanyl-6-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoyl]-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C29H32N4O4S — CID 78322972

About 2-cyclobutylsulfanyl-6-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoyl]-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

2-cyclobutylsulfanyl-6-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoyl]-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 78322972) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is 2-cyclobutylsulfanyl-6-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoyl]-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-cyclobutylsulfanyl-6-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoyl]-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 78322972
• Molecular Formula: C29H32N4O4S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.21
• IUPAC Name: 2-cyclobutylsulfanyl-6-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoyl]-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
• SMILES: O=C(CCNCC1COc2ccccc2O1)N1CCc2nc(SC3CCC3)n(-c3ccccc3)c(=O)c2C1
• InChI: InChI=1S/C29H32N4O4S/c34-27(13-15-30-17-21-19-36-25-11-4-5-12-26(25)37-21)32-16-14-24-23(18-32)28(35)33(20-7-2-1-3-8-20)29(31-24)38-22-9-6-10-22/h1-5,7-8,11-12,21-22,30H,6,9-10,13-19H2
• InChIKey: FQWOVXXZSLCPOJ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylsulfanyl-6-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoyl]-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-cyclobutylsulfanyl-6-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoyl]-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 78322972) is 2-cyclobutylsulfanyl-6-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoyl]-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-cyclobutylsulfanyl-6-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoyl]-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 2-cyclobutylsulfanyl-6-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoyl]-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is O=C(CCNCC1COc2ccccc2O1)N1CCc2nc(SC3CCC3)n(-c3ccccc3)c(=O)c2C1.

What is the InChIKey of 2-cyclobutylsulfanyl-6-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoyl]-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The InChIKey is FQWOVXXZSLCPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S/c34-27(13-15-30-17-21-19-36-25-11-4-5-12-26(25)37-21)32-16-14-24-23(18-32)28(35)33(20-7-2-1-3-8-20)29(31-24)38-22-9-6-10-22/h1-5,7-8,11-12,21-22,30H,6,9-10,13-19H2.

What are the key properties of 2-cyclobutylsulfanyl-6-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoyl]-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

2-cyclobutylsulfanyl-6-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoyl]-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 532.67 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclobutylsulfanyl-6-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoyl]-3-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 78322972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).