6-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene-21-carboxylic acid

C23H23NO6 — CID 122506795

IUPAC6-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene-21-carboxylic acid
SMILESCCC1Oc2cc3c(cc2O1)C1=C(C(=O)O)c2ccc(OC)c(OC)c2CN1CC3
InChIInChI=1S/C23H23NO6/c1-4-19-29-17-9-12-7-8-24-11-15-13(5-6-16(27-2)22(15)28-3)20(23(25)26)21(24)14(12)10-18(17)30-19/h5-6,9-10,19H,4,7-8,11H2,1-3H3,(H,25,26)
InChIKeyBZOQORXLPUTZLX-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.54
Rot. Bonds4

About 6-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene-21-carboxylic acid

6-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene-21-carboxylic acid (PubChem CID 122506795) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is 6-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene-21-carboxylic acid.

Molecular Properties

Compound Name6-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene-21-carboxylic acid
PubChem CID122506795
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name6-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene-21-carboxylic acid
SMILESCCC1Oc2cc3c(cc2O1)C1=C(C(=O)O)c2ccc(OC)c(OC)c2CN1CC3
InChIInChI=1S/C23H23NO6/c1-4-19-29-17-9-12-7-8-24-11-15-13(5-6-16(27-2)22(15)28-3)20(23(25)26)21(24)14(12)10-18(17)30-19/h5-6,9-10,19H,4,7-8,11H2,1-3H3,(H,25,26)
InChIKeyBZOQORXLPUTZLX-UHFFFAOYSA-N
XLogP3.54
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene-21-carboxylic acid with MolForge

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Related Compounds

21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 24826047
16,17-dimethoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792613
methyl 6,7-dimethoxy-3-oxo-1H-isoindole-2-carboxylate
CID 76847782
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid
CID 25210836
16,17-dimethoxy-14,21-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 24826126
methyl 2,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxylate
CID 13031019
(14S)-14-deuterio-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792518
2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 139600560
(14S)-21-butyl-16,17-dimethoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792476
16-(3-fluoropropoxy)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792367
ethyl 2-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-21-yl)propanoate
CID 70306345
6,7-dimethoxy-3-oxo-1,2-dihydroindene-1-carboxylic acid
CID 82129493

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene-21-carboxylic acid?
The IUPAC name of 6-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene-21-carboxylic acid (CID 122506795) is 6-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene-21-carboxylic acid.
What is the SMILES notation for 6-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene-21-carboxylic acid?
The canonical SMILES for 6-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene-21-carboxylic acid is CCC1Oc2cc3c(cc2O1)C1=C(C(=O)O)c2ccc(OC)c(OC)c2CN1CC3.
What is the InChIKey of 6-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene-21-carboxylic acid?
The InChIKey is BZOQORXLPUTZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-4-19-29-17-9-12-7-8-24-11-15-13(5-6-16(27-2)22(15)28-3)20(23(25)26)21(24)14(12)10-18(17)30-19/h5-6,9-10,19H,4,7-8,11H2,1-3H3,(H,25,26).
What are the key properties of 6-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene-21-carboxylic acid?
6-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene-21-carboxylic acid has a molecular weight of 409.44 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene-21-carboxylic acid is sourced from PubChem (CID 122506795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).