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21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one

C20H17N3O6 — CID 25167903

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
SMILESCOc1cc2c(=O)n(CCO)c3c4cc5c(cc4nnc3c2cc1OC)OCO5
InChIInChI=1S/C20H17N3O6/c1-26-14-5-10-11(6-15(14)27-2)20(25)23(3-4-24)19-12-7-16-17(29-9-28-16)8-13(12)21-22-18(10)19/h5-8,24H,3-4,9H2,1-2H3
InChIKeyVGRFSXFDWJAOGM-UHFFFAOYSA-N
MW395.37 g/mol
LogP1.84
Rot. Bonds4

About 21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one

21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one (PubChem CID 25167903) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is 21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one.

Molecular Properties

Compound Name21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
PubChem CID25167903
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
SMILESCOc1cc2c(=O)n(CCO)c3c4cc5c(cc4nnc3c2cc1OC)OCO5
InChIInChI=1S/C20H17N3O6/c1-26-14-5-10-11(6-15(14)27-2)20(25)23(3-4-24)19-12-7-16-17(29-9-28-16)8-13(12)21-22-18(10)19/h5-8,24H,3-4,9H2,1-2H3
InChIKeyVGRFSXFDWJAOGM-UHFFFAOYSA-N
XLogP1.84
TPSA104.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The IUPAC name of 21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one (CID 25167903) is 21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one.
What is the SMILES notation for 21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The canonical SMILES for 21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one is COc1cc2c(=O)n(CCO)c3c4cc5c(cc4nnc3c2cc1OC)OCO5.
What is the InChIKey of 21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The InChIKey is VGRFSXFDWJAOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-26-14-5-10-11(6-15(14)27-2)20(25)23(3-4-24)19-12-7-16-17(29-9-28-16)8-13(12)21-22-18(10)19/h5-8,24H,3-4,9H2,1-2H3.
What are the key properties of 21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one has a molecular weight of 395.37 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one is sourced from PubChem (CID 25167903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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