16,17-dimethoxy-21-[2-(methylamino)ethyl]-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

C21H20N4O5 — CID 25022739

IUPAC16,17-dimethoxy-21-[2-(methylamino)ethyl]-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
SMILESCNCCn1c(=O)c2cc(OC)c(OC)cc2c2nnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C21H20N4O5/c1-22-4-5-25-20-13-8-17-18(30-10-29-17)9-14(13)23-24-19(20)11-6-15(27-2)16(28-3)7-12(11)21(25)26/h6-9,22H,4-5,10H2,1-3H3
InChIKeyNJXFWRPLWLTVMD-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.06
Rot. Bonds5

About 16,17-dimethoxy-21-[2-(methylamino)ethyl]-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

16,17-dimethoxy-21-[2-(methylamino)ethyl]-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 25022739) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 16,17-dimethoxy-21-[2-(methylamino)ethyl]-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 Name16,17-dimethoxy-21-[2-(methylamino)ethyl]-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 CID25022739
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name16,17-dimethoxy-21-[2-(methylamino)ethyl]-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
SMILESCNCCn1c(=O)c2cc(OC)c(OC)cc2c2nnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C21H20N4O5/c1-22-4-5-25-20-13-8-17-18(30-10-29-17)9-14(13)23-24-19(20)11-6-15(27-2)16(28-3)7-12(11)21(25)26/h6-9,22H,4-5,10H2,1-3H3
InChIKeyNJXFWRPLWLTVMD-UHFFFAOYSA-N
XLogP2.06
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 16,17-dimethoxy-21-[2-(methylamino)ethyl]-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 16,17-dimethoxy-21-[2-(methylamino)ethyl]-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 16,17-dimethoxy-21-[2-(methylamino)ethyl]-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 25022739) is 16,17-dimethoxy-21-[2-(methylamino)ethyl]-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 16,17-dimethoxy-21-[2-(methylamino)ethyl]-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 16,17-dimethoxy-21-[2-(methylamino)ethyl]-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 CNCCn1c(=O)c2cc(OC)c(OC)cc2c2nnc3cc4c(cc3c21)OCO4.
What is the InChIKey of 16,17-dimethoxy-21-[2-(methylamino)ethyl]-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 NJXFWRPLWLTVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-22-4-5-25-20-13-8-17-18(30-10-29-17)9-14(13)23-24-19(20)11-6-15(27-2)16(28-3)7-12(11)21(25)26/h6-9,22H,4-5,10H2,1-3H3.
What are the key properties of 16,17-dimethoxy-21-[2-(methylamino)ethyl]-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?
16,17-dimethoxy-21-[2-(methylamino)ethyl]-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 408.41 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-21-[2-(methylamino)ethyl]-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 25022739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).