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

C27H31N3O4 — CID 30852249

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

methyl 3-[(4-methylphenyl)methyl]-7-oxo-9-(3-pyridin-3-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 30852249) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl 3-[(4-methylphenyl)methyl]-7-oxo-9-(3-pyridin-3-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(4-methylphenyl)methyl]-7-oxo-9-(3-pyridin-3-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
• PubChem CID: 30852249
• Molecular Formula: C27H31N3O4
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.23
• IUPAC Name: methyl 3-[(4-methylphenyl)methyl]-7-oxo-9-(3-pyridin-3-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
• SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(Cc1ccc(C)cc1)CC2
• InChI: InChI=1S/C27H31N3O4/c1-20-7-9-22(10-8-20)19-29-13-11-23-26(27(32)33-2)24(17-25(31)30(23)15-14-29)34-16-4-6-21-5-3-12-28-18-21/h3,5,7-10,12,17-18H,4,6,11,13-16,19H2,1-2H3
• InChIKey: YIUUIUYVCRGNAZ-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	3.41
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 3-[(4-methylphenyl)methyl]-7-oxo-9-(3-pyridin-3-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

The IUPAC name of methyl 3-[(4-methylphenyl)methyl]-7-oxo-9-(3-pyridin-3-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 30852249) is methyl 3-[(4-methylphenyl)methyl]-7-oxo-9-(3-pyridin-3-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

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

The canonical SMILES for methyl 3-[(4-methylphenyl)methyl]-7-oxo-9-(3-pyridin-3-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(Cc1ccc(C)cc1)CC2.

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

The InChIKey is YIUUIUYVCRGNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-20-7-9-22(10-8-20)19-29-13-11-23-26(27(32)33-2)24(17-25(31)30(23)15-14-29)34-16-4-6-21-5-3-12-28-18-21/h3,5,7-10,12,17-18H,4,6,11,13-16,19H2,1-2H3.

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

methyl 3-[(4-methylphenyl)methyl]-7-oxo-9-(3-pyridin-3-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(4-methylphenyl)methyl]-7-oxo-9-(3-pyridin-3-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 30852249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).