methyl 9-[3-(dimethylamino)propoxy]-3-(4-methylpentanoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C22H35N3O5 — CID 118755202

About methyl 9-[3-(dimethylamino)propoxy]-3-(4-methylpentanoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 9-[3-(dimethylamino)propoxy]-3-(4-methylpentanoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 118755202) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is methyl 9-[3-(dimethylamino)propoxy]-3-(4-methylpentanoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

• Compound Name: methyl 9-[3-(dimethylamino)propoxy]-3-(4-methylpentanoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
• PubChem CID: 118755202
• Molecular Formula: C22H35N3O5
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.26
• IUPAC Name: methyl 9-[3-(dimethylamino)propoxy]-3-(4-methylpentanoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
• SMILES: COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(C(=O)CCC(C)C)CC2
• InChI: InChI=1S/C22H35N3O5/c1-16(2)7-8-19(26)24-11-9-17-21(22(28)29-5)18(30-14-6-10-23(3)4)15-20(27)25(17)13-12-24/h15-16H,6-14H2,1-5H3
• InChIKey: UACHFQYFJMXESR-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 81.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(dimethylamino)propoxy]-3-(4-methylpentanoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

The IUPAC name of methyl 9-[3-(dimethylamino)propoxy]-3-(4-methylpentanoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 118755202) is methyl 9-[3-(dimethylamino)propoxy]-3-(4-methylpentanoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

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

The canonical SMILES for methyl 9-[3-(dimethylamino)propoxy]-3-(4-methylpentanoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(C(=O)CCC(C)C)CC2.

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

The InChIKey is UACHFQYFJMXESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-16(2)7-8-19(26)24-11-9-17-21(22(28)29-5)18(30-14-6-10-23(3)4)15-20(27)25(17)13-12-24/h15-16H,6-14H2,1-5H3.

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

methyl 9-[3-(dimethylamino)propoxy]-3-(4-methylpentanoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 1.79, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[3-(dimethylamino)propoxy]-3-(4-methylpentanoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 118755202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).