methyl 3-[[4-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

C27H32N4O4S — CID 6616146

About methyl 3-[[4-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

methyl 3-[[4-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 6616146) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is methyl 3-[[4-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[4-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
• PubChem CID: 6616146
• Molecular Formula: C27H32N4O4S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.21
• IUPAC Name: methyl 3-[[4-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
• SMILES: COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NCCCN4CCC(C)CC4)cc3)c(=S)[nH]c2c1
• InChI: InChI=1S/C27H32N4O4S/c1-18-10-14-30(15-11-18)13-3-12-28-24(32)20-6-4-19(5-7-20)17-31-25(33)22-9-8-21(26(34)35-2)16-23(22)29-27(31)36/h4-9,16,18H,3,10-15,17H2,1-2H3,(H,28,32)(H,29,36)
• InChIKey: FLNZARIXUZFDBO-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?

The IUPAC name of methyl 3-[[4-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 6616146) is methyl 3-[[4-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.

What is the SMILES notation for methyl 3-[[4-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?

The canonical SMILES for methyl 3-[[4-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NCCCN4CCC(C)CC4)cc3)c(=S)[nH]c2c1.

What is the InChIKey of methyl 3-[[4-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?

The InChIKey is FLNZARIXUZFDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-18-10-14-30(15-11-18)13-3-12-28-24(32)20-6-4-19(5-7-20)17-31-25(33)22-9-8-21(26(34)35-2)16-23(22)29-27(31)36/h4-9,16,18H,3,10-15,17H2,1-2H3,(H,28,32)(H,29,36).

What are the key properties of methyl 3-[[4-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?

methyl 3-[[4-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 508.64 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 6616146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).