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-20-carboxylate

C23H19NO6 — CID 10386553

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-20-carboxylate
SMILESCCOC(=O)c1cc2c3cc4c(cc3ncc2c2cc(OC)c(OC)cc12)OCO4
InChIInChI=1S/C23H19NO6/c1-4-28-23(25)16-5-12-15-8-21-22(30-11-29-21)9-18(15)24-10-17(12)14-7-20(27-3)19(26-2)6-13(14)16/h5-10H,4,11H2,1-3H3
InChIKeyYMYIYTVJUDJNTI-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-20-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-20-carboxylate (PubChem CID 10386553) 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-20-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-20-carboxylate
PubChem CID10386553
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-20-carboxylate
SMILESCCOC(=O)c1cc2c3cc4c(cc3ncc2c2cc(OC)c(OC)cc12)OCO4
InChIInChI=1S/C23H19NO6/c1-4-28-23(25)16-5-12-15-8-21-22(30-11-29-21)9-18(15)24-10-17(12)14-7-20(27-3)19(26-2)6-13(14)16/h5-10H,4,11H2,1-3H3
InChIKeyYMYIYTVJUDJNTI-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-20-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-20-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-20-carboxylate (CID 10386553) 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-20-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-20-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-20-carboxylate is CCOC(=O)c1cc2c3cc4c(cc3ncc2c2cc(OC)c(OC)cc12)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-20-carboxylate?
The InChIKey is YMYIYTVJUDJNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO6/c1-4-28-23(25)16-5-12-15-8-21-22(30-11-29-21)9-18(15)24-10-17(12)14-7-20(27-3)19(26-2)6-13(14)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-20-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-20-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-20-carboxylate is sourced from PubChem (CID 10386553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).