3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one

C28H31BrN4O4S — CID 78314840

About 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one

3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one (PubChem CID 78314840) has the molecular formula C28H31BrN4O4S and a molecular weight of 599.55 g/mol. Its IUPAC name is 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
• PubChem CID: 78314840
• Molecular Formula: C28H31BrN4O4S
• Molecular Weight: 599.55 g/mol
• Exact Mass: 598.12
• IUPAC Name: 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
• SMILES: O=C(c1ccc(CN2C(=O)C3CC(Br)CCC3NC2=S)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C28H31BrN4O4S/c29-21-6-7-23-22(14-21)27(35)33(28(38)30-23)16-18-1-4-20(5-2-18)26(34)32-11-9-31(10-12-32)15-19-3-8-24-25(13-19)37-17-36-24/h1-5,8,13,21-23H,6-7,9-12,14-17H2,(H,30,38)
• InChIKey: RHBCYOPYQSBIEB-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.55
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?

The IUPAC name of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one (CID 78314840) is 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one.

What is the SMILES notation for 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?

The canonical SMILES for 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one is O=C(c1ccc(CN2C(=O)C3CC(Br)CCC3NC2=S)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?

The InChIKey is RHBCYOPYQSBIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O4S/c29-21-6-7-23-22(14-21)27(35)33(28(38)30-23)16-18-1-4-20(5-2-18)26(34)32-11-9-31(10-12-32)15-19-3-8-24-25(13-19)37-17-36-24/h1-5,8,13,21-23H,6-7,9-12,14-17H2,(H,30,38).

What are the key properties of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?

3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one has a molecular weight of 599.55 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one is sourced from PubChem (CID 78314840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).