ethyl 4-formyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11-carboxylate

C12H13N5O3 — CID 87549713

IUPACethyl 4-formyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(cnc3nc(C=O)nn23)C1
InChIInChI=1S/C12H13N5O3/c1-2-20-12(19)16-4-3-9-8(6-16)5-13-11-14-10(7-18)15-17(9)11/h5,7H,2-4,6H2,1H3
InChIKeyYHHXHXVYJGQWEC-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.45
Rot. Bonds2

About ethyl 4-formyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11-carboxylate

ethyl 4-formyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11-carboxylate (PubChem CID 87549713) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is ethyl 4-formyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl 4-formyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11-carboxylate
PubChem CID87549713
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Nameethyl 4-formyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(cnc3nc(C=O)nn23)C1
InChIInChI=1S/C12H13N5O3/c1-2-20-12(19)16-4-3-9-8(6-16)5-13-11-14-10(7-18)15-17(9)11/h5,7H,2-4,6H2,1H3
InChIKeyYHHXHXVYJGQWEC-UHFFFAOYSA-N
XLogP0.45
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5R,6Z)-6-[(11-ethoxycarbonyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10253214
1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one
CID 90628278
ethyl 3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 23394084
ethyl 2-[(4-chlorophenyl)sulfanylmethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 91654972
1-adamantyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628173
ethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 57389490
ethyl 5-(diethylcarbamoyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 112530521
ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168897909
cyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628304
2-(1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)acetic acid
CID 103201012
(4-butoxyphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628189
ethyl 7-ethoxy-6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83956504

Frequently Asked Questions

What is the IUPAC name of ethyl 4-formyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11-carboxylate?
The IUPAC name of ethyl 4-formyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11-carboxylate (CID 87549713) is ethyl 4-formyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11-carboxylate.
What is the SMILES notation for ethyl 4-formyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11-carboxylate?
The canonical SMILES for ethyl 4-formyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11-carboxylate is CCOC(=O)N1CCc2c(cnc3nc(C=O)nn23)C1.
What is the InChIKey of ethyl 4-formyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11-carboxylate?
The InChIKey is YHHXHXVYJGQWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-2-20-12(19)16-4-3-9-8(6-16)5-13-11-14-10(7-18)15-17(9)11/h5,7H,2-4,6H2,1H3.
What are the key properties of ethyl 4-formyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11-carboxylate?
ethyl 4-formyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11-carboxylate has a molecular weight of 275.27 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-formyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11-carboxylate is sourced from PubChem (CID 87549713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).