methyl 3-(3-methylsulfanylpropyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C21H27N3O4S — CID 126463543

About methyl 3-(3-methylsulfanylpropyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 3-(3-methylsulfanylpropyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 126463543) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is methyl 3-(3-methylsulfanylpropyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(3-methylsulfanylpropyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
• PubChem CID: 126463543
• Molecular Formula: C21H27N3O4S
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.17
• IUPAC Name: methyl 3-(3-methylsulfanylpropyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
• SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CCCSC)CC2
• InChI: InChI=1S/C21H27N3O4S/c1-27-21(26)20-17-6-10-23(9-3-13-29-2)11-12-24(17)19(25)14-18(20)28-15-16-4-7-22-8-5-16/h4-5,7-8,14H,3,6,9-13,15H2,1-2H3
• InChIKey: IJQCDWYCKDBNMD-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 73.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	0
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 methyl 3-(3-methylsulfanylpropyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

The IUPAC name of methyl 3-(3-methylsulfanylpropyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 126463543) is methyl 3-(3-methylsulfanylpropyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

What is the SMILES notation for methyl 3-(3-methylsulfanylpropyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

The canonical SMILES for methyl 3-(3-methylsulfanylpropyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CCCSC)CC2.

What is the InChIKey of methyl 3-(3-methylsulfanylpropyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

The InChIKey is IJQCDWYCKDBNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-27-21(26)20-17-6-10-23(9-3-13-29-2)11-12-24(17)19(25)14-18(20)28-15-16-4-7-22-8-5-16/h4-5,7-8,14H,3,6,9-13,15H2,1-2H3.

What are the key properties of methyl 3-(3-methylsulfanylpropyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

methyl 3-(3-methylsulfanylpropyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 2.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(3-methylsulfanylpropyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 126463543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).