ethyl 8-oxo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene-4-carboxylate

C21H13N3O3 — CID 11100338

IUPACethyl 8-oxo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene-4-carboxylate
SMILESCCOC(=O)c1cnc2c(c1)-c1nc3ccccc3c3ccnc(c13)C2=O
InChIInChI=1S/C21H13N3O3/c1-2-27-21(26)11-9-14-17-16-13(12-5-3-4-6-15(12)24-17)7-8-22-19(16)20(25)18(14)23-10-11/h3-10H,2H2,1H3
InChIKeyNJGLKAOBESXCHS-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.57
Rot. Bonds2

About ethyl 8-oxo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene-4-carboxylate

ethyl 8-oxo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene-4-carboxylate (PubChem CID 11100338) has the molecular formula C21H13N3O3 and a molecular weight of 355.35 g/mol. Its IUPAC name is ethyl 8-oxo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 8-oxo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene-4-carboxylate
PubChem CID11100338
Molecular FormulaC21H13N3O3
Molecular Weight355.35 g/mol
Exact Mass355.10
IUPAC Nameethyl 8-oxo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene-4-carboxylate
SMILESCCOC(=O)c1cnc2c(c1)-c1nc3ccccc3c3ccnc(c13)C2=O
InChIInChI=1S/C21H13N3O3/c1-2-27-21(26)11-9-14-17-16-13(12-5-3-4-6-15(12)24-17)7-8-22-19(16)20(25)18(14)23-10-11/h3-10H,2H2,1H3
InChIKeyNJGLKAOBESXCHS-UHFFFAOYSA-N
XLogP3.57
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 8-oxo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene-4-carboxylate with MolForge

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Related Compounds

3-Methoxy-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one
CID 9904894
Ethyl 4-((4-(diethylamino)phenyl)amino)-6-methylquinoline-3-carboxylate
CID 1568449
ethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate
CID 53492819
Ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate
CID 1568488
Ethyl 4-[benzyl(methyl)amino]-6-methylquinoline-3-carboxylate
CID 696527
Ethyl 4-aminobenzo[h]quinoline-3-carboxylate
CID 730985
Ethyl 5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 14900032
Ethyl 4-(4-acetylanilino)-8-methylquinoline-3-carboxylate
CID 705510
Ethyl 6-methyl-4-[(4-morpholin-4-ylphenyl)amino]quinoline-3-carboxylate
CID 1190554
5,10-Dioxo-5,10-dihydro-6-[2-(trifluoroacetylamino)phenyl]pyrido[3,2-g]quinoline-3-carboxylic acid ethyl ester
CID 11102727
Methyl 3-butyryl-4-(2-methylphenylamino)quinoline-8-carboxylate
CID 11726157
Ethyl 4-(2-methylanilino)quinoline-3-carboxylate;hydrochloride
CID 13038515

Frequently Asked Questions

What is the IUPAC name of ethyl 8-oxo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene-4-carboxylate?
The IUPAC name of ethyl 8-oxo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene-4-carboxylate (CID 11100338) is ethyl 8-oxo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene-4-carboxylate.
What is the SMILES notation for ethyl 8-oxo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene-4-carboxylate?
The canonical SMILES for ethyl 8-oxo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene-4-carboxylate is CCOC(=O)c1cnc2c(c1)-c1nc3ccccc3c3ccnc(c13)C2=O.
What is the InChIKey of ethyl 8-oxo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene-4-carboxylate?
The InChIKey is NJGLKAOBESXCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O3/c1-2-27-21(26)11-9-14-17-16-13(12-5-3-4-6-15(12)24-17)7-8-22-19(16)20(25)18(14)23-10-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 8-oxo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene-4-carboxylate?
ethyl 8-oxo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene-4-carboxylate has a molecular weight of 355.35 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-oxo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene-4-carboxylate is sourced from PubChem (CID 11100338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).