21-[2-[benzyl(methyl)amino]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

C28H26N4O5 — CID 44586992

IUPAC21-[2-[benzyl(methyl)amino]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)Cc3ccccc3)c3c4cc5c(cc4nnc3c2cc1OC)OCO5
InChIInChI=1S/C28H26N4O5/c1-31(15-17-7-5-4-6-8-17)9-10-32-27-20-13-24-25(37-16-36-24)14-21(20)29-30-26(27)18-11-22(34-2)23(35-3)12-19(18)28(32)33/h4-8,11-14H,9-10,15-16H2,1-3H3
InChIKeyCGWYTAZNRFDNIX-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.98
Rot. Bonds7

About 21-[2-[benzyl(methyl)amino]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-[benzyl(methyl)amino]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 44586992) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is 21-[2-[benzyl(methyl)amino]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-[benzyl(methyl)amino]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 CID44586992
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC Name21-[2-[benzyl(methyl)amino]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)Cc3ccccc3)c3c4cc5c(cc4nnc3c2cc1OC)OCO5
InChIInChI=1S/C28H26N4O5/c1-31(15-17-7-5-4-6-8-17)9-10-32-27-20-13-24-25(37-16-36-24)14-21(20)29-30-26(27)18-11-22(34-2)23(35-3)12-19(18)28(32)33/h4-8,11-14H,9-10,15-16H2,1-3H3
InChIKeyCGWYTAZNRFDNIX-UHFFFAOYSA-N
XLogP3.98
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.98
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-[benzyl(methyl)amino]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-[benzyl(methyl)amino]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-[benzyl(methyl)amino]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 44586992) is 21-[2-[benzyl(methyl)amino]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-[benzyl(methyl)amino]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-[benzyl(methyl)amino]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)Cc3ccccc3)c3c4cc5c(cc4nnc3c2cc1OC)OCO5.
What is the InChIKey of 21-[2-[benzyl(methyl)amino]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 CGWYTAZNRFDNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-31(15-17-7-5-4-6-8-17)9-10-32-27-20-13-24-25(37-16-36-24)14-21(20)29-30-26(27)18-11-22(34-2)23(35-3)12-19(18)28(32)33/h4-8,11-14H,9-10,15-16H2,1-3H3.
What are the key properties of 21-[2-[benzyl(methyl)amino]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-[benzyl(methyl)amino]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 498.54 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[2-[benzyl(methyl)amino]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 44586992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).