ethyl 1-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carbonyl)piperidine-3-carboxylate

C20H25N3O4S — CID 22520784

About ethyl 1-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carbonyl)piperidine-3-carboxylate

ethyl 1-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carbonyl)piperidine-3-carboxylate (PubChem CID 22520784) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl 1-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carbonyl)piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carbonyl)piperidine-3-carboxylate
• PubChem CID: 22520784
• Molecular Formula: C20H25N3O4S
• Molecular Weight: 403.50 g/mol
• Exact Mass: 403.16
• IUPAC Name: ethyl 1-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carbonyl)piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)C1
• InChI: InChI=1S/C20H25N3O4S/c1-3-27-20(26)13-7-6-9-22(11-13)19(25)16-12(2)15-17(28-16)21-14-8-4-5-10-23(14)18(15)24/h13H,3-11H2,1-2H3
• InChIKey: QQMPNXNFUPTGSD-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 81.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.50
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carbonyl)piperidine-3-carboxylate?

The IUPAC name of ethyl 1-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carbonyl)piperidine-3-carboxylate (CID 22520784) is ethyl 1-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carbonyl)piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carbonyl)piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)C1.

What is the InChIKey of ethyl 1-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carbonyl)piperidine-3-carboxylate?

The InChIKey is QQMPNXNFUPTGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-3-27-20(26)13-7-6-9-22(11-13)19(25)16-12(2)15-17(28-16)21-14-8-4-5-10-23(14)18(15)24/h13H,3-11H2,1-2H3.

What are the key properties of ethyl 1-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carbonyl)piperidine-3-carboxylate?

ethyl 1-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carbonyl)piperidine-3-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 22520784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).