ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C26H21N5O5 — CID 664440

IUPACethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)/c1=N/C(=O)c1cccnc1
InChIInChI=1S/C26H21N5O5/c1-3-35-26(34)20-13-19-22(28-21-16(2)7-5-11-30(21)25(19)33)31(15-18-9-6-12-36-18)23(20)29-24(32)17-8-4-10-27-14-17/h4-14H,3,15H2,1-2H3/b29-23+
InChIKeyRHHKQOLQAYBWPZ-BYNJWEBRSA-N
MW483.48 g/mol
LogP2.91
Rot. Bonds5

About ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 664440) has the molecular formula C26H21N5O5 and a molecular weight of 483.48 g/mol. Its IUPAC name is ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID664440
Molecular FormulaC26H21N5O5
Molecular Weight483.48 g/mol
Exact Mass483.15
IUPAC Nameethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)/c1=N/C(=O)c1cccnc1
InChIInChI=1S/C26H21N5O5/c1-3-35-26(34)20-13-19-22(28-21-16(2)7-5-11-30(21)25(19)33)31(15-18-9-6-12-36-18)23(20)29-24(32)17-8-4-10-27-14-17/h4-14H,3,15H2,1-2H3/b29-23+
InChIKeyRHHKQOLQAYBWPZ-BYNJWEBRSA-N
XLogP2.91
TPSA121.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate with MolForge

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Related Compounds

2-(Furan-2-yl)-3-pyridin-4-ylquinazolin-4-one
CID 823069
Methafurylene fumarate
CID 6433437
1-(2-Furylmethyl)-2-imino-10-methyl-5-oxo-N-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 1524115
Furan;1-methylpyridin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
CID 6850756
2-(Furan-2-yl)-3-(4-methylpyridin-2-yl)quinazolin-4-one
CID 645426
[4-(Furan-2-carbonyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 695007
2-(Furan-2-yl)-3-pyridin-3-ylquinazolin-4-one
CID 823064
2-(Furan-2-yl)-3-pyridin-2-ylquinazolin-4-one
CID 829486
2-(Furan-2-yl)-3-(3-methylpyridin-2-yl)quinazolin-4-one
CID 829489
ethyl (2E)-1-(2-furylmethyl)-5-oxo-2-[(pyridin-3-ylcarbonyl)imino]-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
CID 2158304
Furan-2-yl-(4-pyridin-3-ylmethyl-piperazin-1-yl)-methanone
CID 11948890
(2Z)-5-ethyl-3-(furan-2-ylmethyl)-2-[(Z)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 127031376

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The IUPAC name of ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 664440) is ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The canonical SMILES for ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)/c1=N/C(=O)c1cccnc1.
What is the InChIKey of ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is RHHKQOLQAYBWPZ-BYNJWEBRSA-N. The full InChI is InChI=1S/C26H21N5O5/c1-3-35-26(34)20-13-19-22(28-21-16(2)7-5-11-30(21)25(19)33)31(15-18-9-6-12-36-18)23(20)29-24(32)17-8-4-10-27-14-17/h4-14H,3,15H2,1-2H3/b29-23+.
What are the key properties of ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 483.48 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 664440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).