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

C21H18N2O6 — CID 22139503

IUPAC21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[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(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C21H18N2O6/c1-26-16-5-11-12(6-17(16)27-2)21(25)23(3-4-24)20-13-7-18-19(29-10-28-18)8-15(13)22-9-14(11)20/h5-9,24H,3-4,10H2,1-2H3
InChIKeyYXRFKQOWTSQHMV-UHFFFAOYSA-N
MW394.38 g/mol
LogP2.44
Rot. Bonds4

About 21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[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-11,21-diazapentacyclo[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 22139503) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is 21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[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-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
PubChem CID22139503
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[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(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C21H18N2O6/c1-26-16-5-11-12(6-17(16)27-2)21(25)23(3-4-24)20-13-7-18-19(29-10-28-18)8-15(13)22-9-14(11)20/h5-9,24H,3-4,10H2,1-2H3
InChIKeyYXRFKQOWTSQHMV-UHFFFAOYSA-N
XLogP2.44
TPSA92.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[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-11,21-diazapentacyclo[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-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one (CID 22139503) is 21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[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-11,21-diazapentacyclo[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-11,21-diazapentacyclo[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(cc4ncc3c2cc1OC)OCO5.
What is the InChIKey of 21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[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 YXRFKQOWTSQHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-26-16-5-11-12(6-17(16)27-2)21(25)23(3-4-24)20-13-7-18-19(29-10-28-18)8-15(13)22-9-14(11)20/h5-9,24H,3-4,10H2,1-2H3.
What are the key properties of 21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[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-11,21-diazapentacyclo[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 394.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(2-hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[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 22139503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).