ethyl (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanoate

C25H22N2O6 — CID 40826733

About ethyl (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanoate

ethyl (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanoate (PubChem CID 40826733) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is ethyl (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanoate
• PubChem CID: 40826733
• Molecular Formula: C25H22N2O6
• Molecular Weight: 446.46 g/mol
• Exact Mass: 446.15
• IUPAC Name: ethyl (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1ccc2c(c1)c1ccnc3c4ccc(OC)c(OC)c4c(=O)n2c13
• InChI: InChI=1S/C25H22N2O6/c1-5-32-25(29)13(2)33-14-6-8-18-17(12-14)15-10-11-26-21-16-7-9-19(30-3)23(31-4)20(16)24(28)27(18)22(15)21/h6-13H,5H2,1-4H3/t13-/m1/s1
• InChIKey: ZOYNMYHTGNMNFN-CYBMUJFWSA-N
• XLogP: 3.94
• TPSA: 88.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.46
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanoate?

The IUPAC name of ethyl (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanoate (CID 40826733) is ethyl (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanoate.

What is the SMILES notation for ethyl (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanoate?

The canonical SMILES for ethyl (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanoate is CCOC(=O)[C@@H](C)Oc1ccc2c(c1)c1ccnc3c4ccc(OC)c(OC)c4c(=O)n2c13.

What is the InChIKey of ethyl (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanoate?

The InChIKey is ZOYNMYHTGNMNFN-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-5-32-25(29)13(2)33-14-6-8-18-17(12-14)15-10-11-26-21-16-7-9-19(30-3)23(31-4)20(16)24(28)27(18)22(15)21/h6-13H,5H2,1-4H3/t13-/m1/s1.

What are the key properties of ethyl (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanoate?

ethyl (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanoate has a molecular weight of 446.46 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanoate is sourced from PubChem (CID 40826733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).