21-[2-(dimethylamino)ethyl]-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

C22H22N4O5 — CID 10070851

IUPAC21-[2-(dimethylamino)ethyl]-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(CCN(C)C)c3c4cc5c(cc4nnc3c2cc1OC)OCO5
InChIInChI=1S/C22H22N4O5/c1-25(2)5-6-26-21-14-9-18-19(31-11-30-18)10-15(14)23-24-20(21)12-7-16(28-3)17(29-4)8-13(12)22(26)27/h7-10H,5-6,11H2,1-4H3
InChIKeyVQKWAUROYFTROF-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.41
Rot. Bonds5

About 21-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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 10070851) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 21-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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 CID10070851
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name21-[2-(dimethylamino)ethyl]-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(CCN(C)C)c3c4cc5c(cc4nnc3c2cc1OC)OCO5
InChIInChI=1S/C22H22N4O5/c1-25(2)5-6-26-21-14-9-18-19(31-11-30-18)10-15(14)23-24-20(21)12-7-16(28-3)17(29-4)8-13(12)22(26)27/h7-10H,5-6,11H2,1-4H3
InChIKeyVQKWAUROYFTROF-UHFFFAOYSA-N
XLogP2.41
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.41
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-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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 10070851) is 21-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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(CCN(C)C)c3c4cc5c(cc4nnc3c2cc1OC)OCO5.
What is the InChIKey of 21-[2-(dimethylamino)ethyl]-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 VQKWAUROYFTROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-25(2)5-6-26-21-14-9-18-19(31-11-30-18)10-15(14)23-24-20(21)12-7-16(28-3)17(29-4)8-13(12)22(26)27/h7-10H,5-6,11H2,1-4H3.
What are the key properties of 21-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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 422.44 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[2-(dimethylamino)ethyl]-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 10070851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).