methyl 9-[3-(1-methylpyrazol-4-yl)propoxy]-3-(3-methylthiophene-2-carbonyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C24H28N4O5S — CID 42368929

About methyl 9-[3-(1-methylpyrazol-4-yl)propoxy]-3-(3-methylthiophene-2-carbonyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 9-[3-(1-methylpyrazol-4-yl)propoxy]-3-(3-methylthiophene-2-carbonyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 42368929) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is methyl 9-[3-(1-methylpyrazol-4-yl)propoxy]-3-(3-methylthiophene-2-carbonyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

• Compound Name: methyl 9-[3-(1-methylpyrazol-4-yl)propoxy]-3-(3-methylthiophene-2-carbonyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
• PubChem CID: 42368929
• Molecular Formula: C24H28N4O5S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.18
• IUPAC Name: methyl 9-[3-(1-methylpyrazol-4-yl)propoxy]-3-(3-methylthiophene-2-carbonyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
• SMILES: COC(=O)c1c(OCCCc2cnn(C)c2)cc(=O)n2c1CCN(C(=O)c1sccc1C)CC2
• InChI: InChI=1S/C24H28N4O5S/c1-16-7-12-34-22(16)23(30)27-8-6-18-21(24(31)32-3)19(13-20(29)28(18)10-9-27)33-11-4-5-17-14-25-26(2)15-17/h7,12-15H,4-6,8-11H2,1-3H3
• InChIKey: GAHLMZCCUHTTBA-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 95.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 9-[3-(1-methylpyrazol-4-yl)propoxy]-3-(3-methylthiophene-2-carbonyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

The IUPAC name of methyl 9-[3-(1-methylpyrazol-4-yl)propoxy]-3-(3-methylthiophene-2-carbonyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 42368929) is methyl 9-[3-(1-methylpyrazol-4-yl)propoxy]-3-(3-methylthiophene-2-carbonyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

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

The canonical SMILES for methyl 9-[3-(1-methylpyrazol-4-yl)propoxy]-3-(3-methylthiophene-2-carbonyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OCCCc2cnn(C)c2)cc(=O)n2c1CCN(C(=O)c1sccc1C)CC2.

What is the InChIKey of methyl 9-[3-(1-methylpyrazol-4-yl)propoxy]-3-(3-methylthiophene-2-carbonyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

The InChIKey is GAHLMZCCUHTTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-16-7-12-34-22(16)23(30)27-8-6-18-21(24(31)32-3)19(13-20(29)28(18)10-9-27)33-11-4-5-17-14-25-26(2)15-17/h7,12-15H,4-6,8-11H2,1-3H3.

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

methyl 9-[3-(1-methylpyrazol-4-yl)propoxy]-3-(3-methylthiophene-2-carbonyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 484.58 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[3-(1-methylpyrazol-4-yl)propoxy]-3-(3-methylthiophene-2-carbonyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 42368929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).