methyl 3-(1-benzylpiperidin-4-yl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate

C22H29N3O3S — CID 74531710

About methyl 3-(1-benzylpiperidin-4-yl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate

methyl 3-(1-benzylpiperidin-4-yl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate (PubChem CID 74531710) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is methyl 3-(1-benzylpiperidin-4-yl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(1-benzylpiperidin-4-yl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
• PubChem CID: 74531710
• Molecular Formula: C22H29N3O3S
• Molecular Weight: 415.56 g/mol
• Exact Mass: 415.19
• IUPAC Name: methyl 3-(1-benzylpiperidin-4-yl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
• SMILES: COC(=O)C1CCC2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=S)NC2C1
• InChI: InChI=1S/C22H29N3O3S/c1-28-21(27)16-7-8-18-19(13-16)23-22(29)25(20(18)26)17-9-11-24(12-10-17)14-15-5-3-2-4-6-15/h2-6,16-19H,7-14H2,1H3,(H,23,29)
• InChIKey: MXSOAQWHRXFSTR-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.56
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzylpiperidin-4-yl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?

The IUPAC name of methyl 3-(1-benzylpiperidin-4-yl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate (CID 74531710) is methyl 3-(1-benzylpiperidin-4-yl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate.

What is the SMILES notation for methyl 3-(1-benzylpiperidin-4-yl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?

The canonical SMILES for methyl 3-(1-benzylpiperidin-4-yl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is COC(=O)C1CCC2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=S)NC2C1.

What is the InChIKey of methyl 3-(1-benzylpiperidin-4-yl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?

The InChIKey is MXSOAQWHRXFSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-28-21(27)16-7-8-18-19(13-16)23-22(29)25(20(18)26)17-9-11-24(12-10-17)14-15-5-3-2-4-6-15/h2-6,16-19H,7-14H2,1H3,(H,23,29).

What are the key properties of methyl 3-(1-benzylpiperidin-4-yl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?

methyl 3-(1-benzylpiperidin-4-yl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate has a molecular weight of 415.56 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(1-benzylpiperidin-4-yl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 74531710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).