methyl 3-[(4R)-2,2-dimethyloxane-4-carbonyl]-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C28H36N2O6 — CID 42169461

About methyl 3-[(4R)-2,2-dimethyloxane-4-carbonyl]-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 3-[(4R)-2,2-dimethyloxane-4-carbonyl]-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 42169461) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is methyl 3-[(4R)-2,2-dimethyloxane-4-carbonyl]-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(4R)-2,2-dimethyloxane-4-carbonyl]-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
• PubChem CID: 42169461
• Molecular Formula: C28H36N2O6
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.26
• IUPAC Name: methyl 3-[(4R)-2,2-dimethyloxane-4-carbonyl]-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
• SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(C(=O)[C@@H]1CCOC(C)(C)C1)CC2
• InChI: InChI=1S/C28H36N2O6/c1-28(2)19-21(12-17-36-28)26(32)29-13-11-22-25(27(33)34-3)23(18-24(31)30(22)15-14-29)35-16-7-10-20-8-5-4-6-9-20/h4-6,8-9,18,21H,7,10-17,19H2,1-3H3/t21-/m1/s1
• InChIKey: ANDSTSXUIRZFHY-OAQYLSRUSA-N
• XLogP: 3.24
• TPSA: 87.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	3.24
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-[(4R)-2,2-dimethyloxane-4-carbonyl]-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

The IUPAC name of methyl 3-[(4R)-2,2-dimethyloxane-4-carbonyl]-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 42169461) is methyl 3-[(4R)-2,2-dimethyloxane-4-carbonyl]-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

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

The canonical SMILES for methyl 3-[(4R)-2,2-dimethyloxane-4-carbonyl]-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(C(=O)[C@@H]1CCOC(C)(C)C1)CC2.

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

The InChIKey is ANDSTSXUIRZFHY-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-28(2)19-21(12-17-36-28)26(32)29-13-11-22-25(27(33)34-3)23(18-24(31)30(22)15-14-29)35-16-7-10-20-8-5-4-6-9-20/h4-6,8-9,18,21H,7,10-17,19H2,1-3H3/t21-/m1/s1.

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

methyl 3-[(4R)-2,2-dimethyloxane-4-carbonyl]-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 496.60 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(4R)-2,2-dimethyloxane-4-carbonyl]-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 42169461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).