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

C24H25N3O5S — CID 42480066

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

methyl 7-oxo-9-(3-pyridin-4-ylpropoxy)-3-(thiophene-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 42480066) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is methyl 7-oxo-9-(3-pyridin-4-ylpropoxy)-3-(thiophene-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

• Compound Name: methyl 7-oxo-9-(3-pyridin-4-ylpropoxy)-3-(thiophene-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
• PubChem CID: 42480066
• Molecular Formula: C24H25N3O5S
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.15
• IUPAC Name: methyl 7-oxo-9-(3-pyridin-4-ylpropoxy)-3-(thiophene-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
• SMILES: COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(C(=O)c1ccsc1)CC2
• InChI: InChI=1S/C24H25N3O5S/c1-31-24(30)22-19-6-10-26(23(29)18-7-14-33-16-18)11-12-27(19)21(28)15-20(22)32-13-2-3-17-4-8-25-9-5-17/h4-5,7-9,14-16H,2-3,6,10-13H2,1H3
• InChIKey: BTBNXNIKDCYZJI-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 90.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	2.80
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 7-oxo-9-(3-pyridin-4-ylpropoxy)-3-(thiophene-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

The IUPAC name of methyl 7-oxo-9-(3-pyridin-4-ylpropoxy)-3-(thiophene-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 42480066) is methyl 7-oxo-9-(3-pyridin-4-ylpropoxy)-3-(thiophene-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

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

The canonical SMILES for methyl 7-oxo-9-(3-pyridin-4-ylpropoxy)-3-(thiophene-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(C(=O)c1ccsc1)CC2.

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

The InChIKey is BTBNXNIKDCYZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-31-24(30)22-19-6-10-26(23(29)18-7-14-33-16-18)11-12-27(19)21(28)15-20(22)32-13-2-3-17-4-8-25-9-5-17/h4-5,7-9,14-16H,2-3,6,10-13H2,1H3.

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

methyl 7-oxo-9-(3-pyridin-4-ylpropoxy)-3-(thiophene-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 467.55 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-oxo-9-(3-pyridin-4-ylpropoxy)-3-(thiophene-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 42480066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).