21-ethyl-16-methoxy-20-oxo-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(19),15,17-octaene-17-carbaldehyde

C20H15N3O5 — CID 88972400

IUPAC21-ethyl-16-methoxy-20-oxo-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(19),15,17-octaene-17-carbaldehyde
SMILESCCn1c(=O)c2cc(C=O)c(OC)cc2c2nnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C20H15N3O5/c1-3-23-19-13-6-16-17(28-9-27-16)7-14(13)21-22-18(19)11-5-15(26-2)10(8-24)4-12(11)20(23)25/h4-8H,3,9H2,1-2H3
InChIKeyAXRBRJZRJNCYML-UHFFFAOYSA-N
MW377.36 g/mol
LogP2.67
Rot. Bonds3

About 21-ethyl-16-methoxy-20-oxo-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(19),15,17-octaene-17-carbaldehyde

21-ethyl-16-methoxy-20-oxo-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(19),15,17-octaene-17-carbaldehyde (PubChem CID 88972400) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is 21-ethyl-16-methoxy-20-oxo-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(19),15,17-octaene-17-carbaldehyde.

Molecular Properties

Compound Name21-ethyl-16-methoxy-20-oxo-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(19),15,17-octaene-17-carbaldehyde
PubChem CID88972400
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Name21-ethyl-16-methoxy-20-oxo-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(19),15,17-octaene-17-carbaldehyde
SMILESCCn1c(=O)c2cc(C=O)c(OC)cc2c2nnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C20H15N3O5/c1-3-23-19-13-6-16-17(28-9-27-16)7-14(13)21-22-18(19)11-5-15(26-2)10(8-24)4-12(11)20(23)25/h4-8H,3,9H2,1-2H3
InChIKeyAXRBRJZRJNCYML-UHFFFAOYSA-N
XLogP2.67
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 21-ethyl-16-methoxy-20-oxo-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(19),15,17-octaene-17-carbaldehyde?
The IUPAC name of 21-ethyl-16-methoxy-20-oxo-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(19),15,17-octaene-17-carbaldehyde (CID 88972400) is 21-ethyl-16-methoxy-20-oxo-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(19),15,17-octaene-17-carbaldehyde.
What is the SMILES notation for 21-ethyl-16-methoxy-20-oxo-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(19),15,17-octaene-17-carbaldehyde?
The canonical SMILES for 21-ethyl-16-methoxy-20-oxo-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(19),15,17-octaene-17-carbaldehyde is CCn1c(=O)c2cc(C=O)c(OC)cc2c2nnc3cc4c(cc3c21)OCO4.
What is the InChIKey of 21-ethyl-16-methoxy-20-oxo-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(19),15,17-octaene-17-carbaldehyde?
The InChIKey is AXRBRJZRJNCYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5/c1-3-23-19-13-6-16-17(28-9-27-16)7-14(13)21-22-18(19)11-5-15(26-2)10(8-24)4-12(11)20(23)25/h4-8H,3,9H2,1-2H3.
What are the key properties of 21-ethyl-16-methoxy-20-oxo-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(19),15,17-octaene-17-carbaldehyde?
21-ethyl-16-methoxy-20-oxo-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(19),15,17-octaene-17-carbaldehyde has a molecular weight of 377.36 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 21-ethyl-16-methoxy-20-oxo-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(19),15,17-octaene-17-carbaldehyde is sourced from PubChem (CID 88972400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).