ethyl 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxylate

C23H19NO6 — CID 10024233

IUPACethyl 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxylate
SMILESCCOC(=O)c1cc2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c12)OCO4
InChIInChI=1S/C23H19NO6/c1-4-28-23(25)15-5-12-6-18(26-2)19(27-3)7-13(12)16-10-24-17-9-21-20(29-11-30-21)8-14(17)22(15)16/h5-10H,4,11H2,1-3H3
InChIKeyAEFNAJHQIXFGJO-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.46
Rot. Bonds4

About ethyl 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxylate

ethyl 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxylate (PubChem CID 10024233) has the molecular formula C23H19NO6 and a molecular weight of 405.41 g/mol. Its IUPAC name is ethyl 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxylate.

Molecular Properties

Compound Nameethyl 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxylate
PubChem CID10024233
Molecular FormulaC23H19NO6
Molecular Weight405.41 g/mol
Exact Mass405.12
IUPAC Nameethyl 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxylate
SMILESCCOC(=O)c1cc2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c12)OCO4
InChIInChI=1S/C23H19NO6/c1-4-28-23(25)15-5-12-6-18(26-2)19(27-3)7-13(12)16-10-24-17-9-21-20(29-11-30-21)8-14(17)22(15)16/h5-10H,4,11H2,1-3H3
InChIKeyAEFNAJHQIXFGJO-UHFFFAOYSA-N
XLogP4.46
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxylate?
The IUPAC name of ethyl 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxylate (CID 10024233) is ethyl 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxylate.
What is the SMILES notation for ethyl 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxylate?
The canonical SMILES for ethyl 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxylate is CCOC(=O)c1cc2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c12)OCO4.
What is the InChIKey of ethyl 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxylate?
The InChIKey is AEFNAJHQIXFGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO6/c1-4-28-23(25)15-5-12-6-18(26-2)19(27-3)7-13(12)16-10-24-17-9-21-20(29-11-30-21)8-14(17)22(15)16/h5-10H,4,11H2,1-3H3.
What are the key properties of ethyl 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxylate?
ethyl 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxylate has a molecular weight of 405.41 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxylate is sourced from PubChem (CID 10024233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).