methyl (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

C24H20N2O6 — CID 40826715

About methyl (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

methyl (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 40826715) has the molecular formula C24H20N2O6 and a molecular weight of 432.43 g/mol. Its IUPAC name is methyl (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: methyl (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: 40826715
• Molecular Formula: C24H20N2O6
• Molecular Weight: 432.43 g/mol
• Exact Mass: 432.13
• IUPAC Name: methyl (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: COC(=O)[C@@H](C)Oc1ccc2c(c1)c1ccnc3c4ccc(OC)c(OC)c4c(=O)n2c13
• InChI: InChI=1S/C24H20N2O6/c1-12(24(28)31-4)32-13-5-7-17-16(11-13)14-9-10-25-20-15-6-8-18(29-2)22(30-3)19(15)23(27)26(17)21(14)20/h5-12H,1-4H3/t12-/m1/s1
• InChIKey: NPVAXRKQRKGLEE-GFCCVEGCSA-N
• XLogP: 3.55
• TPSA: 88.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.43
LogP ≤ 5	3.55
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 methyl (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 methyl (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 40826715) is methyl (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 methyl (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 methyl (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 COC(=O)[C@@H](C)Oc1ccc2c(c1)c1ccnc3c4ccc(OC)c(OC)c4c(=O)n2c13.

What is the InChIKey of methyl (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 NPVAXRKQRKGLEE-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H20N2O6/c1-12(24(28)31-4)32-13-5-7-17-16(11-13)14-9-10-25-20-15-6-8-18(29-2)22(30-3)19(15)23(27)26(17)21(14)20/h5-12H,1-4H3/t12-/m1/s1.

What are the key properties of methyl (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?

methyl (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 432.43 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (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 40826715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).