3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3-formyl-4,5-dimethoxybenzoate

C31H42N2O10 — CID 20600681

About 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3-formyl-4,5-dimethoxybenzoate

3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3-formyl-4,5-dimethoxybenzoate (PubChem CID 20600681) has the molecular formula C31H42N2O10 and a molecular weight of 602.68 g/mol. Its IUPAC name is 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3-formyl-4,5-dimethoxybenzoate.

Molecular Properties

• Compound Name: 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3-formyl-4,5-dimethoxybenzoate
• PubChem CID: 20600681
• Molecular Formula: C31H42N2O10
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.28
• IUPAC Name: 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3-formyl-4,5-dimethoxybenzoate
• SMILES: COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(C=O)c1OC
• InChI: InChI=1S/C31H42N2O10/c1-37-25-18-22(17-24(21-34)28(25)40-4)30(35)42-15-7-11-32-9-6-10-33(14-13-32)12-8-16-43-31(36)23-19-26(38-2)29(41-5)27(20-23)39-3/h17-21H,6-16H2,1-5H3
• InChIKey: AGWLQQNDBKSDLK-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 122.30 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3-formyl-4,5-dimethoxybenzoate?

The IUPAC name of 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3-formyl-4,5-dimethoxybenzoate (CID 20600681) is 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3-formyl-4,5-dimethoxybenzoate.

What is the SMILES notation for 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3-formyl-4,5-dimethoxybenzoate?

The canonical SMILES for 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3-formyl-4,5-dimethoxybenzoate is COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(C=O)c1OC.

What is the InChIKey of 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3-formyl-4,5-dimethoxybenzoate?

The InChIKey is AGWLQQNDBKSDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O10/c1-37-25-18-22(17-24(21-34)28(25)40-4)30(35)42-15-7-11-32-9-6-10-33(14-13-32)12-8-16-43-31(36)23-19-26(38-2)29(41-5)27(20-23)39-3/h17-21H,6-16H2,1-5H3.

What are the key properties of 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3-formyl-4,5-dimethoxybenzoate?

3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3-formyl-4,5-dimethoxybenzoate has a molecular weight of 602.68 g/mol, XLogP of 3.34, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3-formyl-4,5-dimethoxybenzoate is sourced from PubChem (CID 20600681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).