21-(2-imidazol-1-ylethyl)-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

C24H20N4O5 — CID 25023633

IUPAC21-(2-imidazol-1-ylethyl)-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(CCn3ccnc3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C24H20N4O5/c1-30-19-7-14-15(8-20(19)31-2)24(29)28(6-5-27-4-3-25-12-27)23-16-9-21-22(33-13-32-21)10-18(16)26-11-17(14)23/h3-4,7-12H,5-6,13H2,1-2H3
InChIKeyAPDXFXXOVBLTHB-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.35
Rot. Bonds5

About 21-(2-imidazol-1-ylethyl)-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-imidazol-1-ylethyl)-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 25023633) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is 21-(2-imidazol-1-ylethyl)-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-imidazol-1-ylethyl)-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 CID25023633
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC Name21-(2-imidazol-1-ylethyl)-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(CCn3ccnc3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C24H20N4O5/c1-30-19-7-14-15(8-20(19)31-2)24(29)28(6-5-27-4-3-25-12-27)23-16-9-21-22(33-13-32-21)10-18(16)26-11-17(14)23/h3-4,7-12H,5-6,13H2,1-2H3
InChIKeyAPDXFXXOVBLTHB-UHFFFAOYSA-N
XLogP3.35
TPSA89.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 21-(2-imidazol-1-ylethyl)-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-imidazol-1-ylethyl)-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-imidazol-1-ylethyl)-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 25023633) is 21-(2-imidazol-1-ylethyl)-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-imidazol-1-ylethyl)-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-imidazol-1-ylethyl)-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(CCn3ccnc3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.
What is the InChIKey of 21-(2-imidazol-1-ylethyl)-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 APDXFXXOVBLTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5/c1-30-19-7-14-15(8-20(19)31-2)24(29)28(6-5-27-4-3-25-12-27)23-16-9-21-22(33-13-32-21)10-18(16)26-11-17(14)23/h3-4,7-12H,5-6,13H2,1-2H3.
What are the key properties of 21-(2-imidazol-1-ylethyl)-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-imidazol-1-ylethyl)-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 444.45 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(2-imidazol-1-ylethyl)-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 25023633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).