ethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate

C17H13N5O3 — CID 53483485

IUPACethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1cnc2c3cnn(-c4ccccc4)c3ncn2c1=O
InChIInChI=1S/C17H13N5O3/c1-2-25-17(24)13-8-18-14-12-9-20-22(11-6-4-3-5-7-11)15(12)19-10-21(14)16(13)23/h3-10H,2H2,1H3
InChIKeyTXUMMODKYDZSAE-UHFFFAOYSA-N
MW335.32 g/mol
LogP1.61
Rot. Bonds3

About ethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate

ethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate (PubChem CID 53483485) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is ethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate
PubChem CID53483485
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Nameethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1cnc2c3cnn(-c4ccccc4)c3ncn2c1=O
InChIInChI=1S/C17H13N5O3/c1-2-25-17(24)13-8-18-14-12-9-20-22(11-6-4-3-5-7-11)15(12)19-10-21(14)16(13)23/h3-10H,2H2,1H3
InChIKeyTXUMMODKYDZSAE-UHFFFAOYSA-N
XLogP1.61
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate with MolForge

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Related Compounds

ethyl 3-bromo-7-oxo-1-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 13216656
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CID 13060540
ethyl (2S)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate
CID 7160455
ethyl 2-[[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
CID 16799467
ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 22322147
ethyl 2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
CID 7160453
ethyl 7-methyl-4,6-dioxopyrimido[1,2-c]quinazoline-3-carboxylate
CID 13060569
ethyl 3-methyl-10-oxo-5-thia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate
CID 15415707
ethyl 2-[[2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetyl]amino]benzoate
CID 16846967
ethyl 7-oxo-1-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 13216595
ethyl 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 162661132
ethyl 4-amino-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135957256

Frequently Asked Questions

What is the IUPAC name of ethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate?
The IUPAC name of ethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate (CID 53483485) is ethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate.
What is the SMILES notation for ethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate?
The canonical SMILES for ethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate is CCOC(=O)c1cnc2c3cnn(-c4ccccc4)c3ncn2c1=O.
What is the InChIKey of ethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate?
The InChIKey is TXUMMODKYDZSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c1-2-25-17(24)13-8-18-14-12-9-20-22(11-6-4-3-5-7-11)15(12)19-10-21(14)16(13)23/h3-10H,2H2,1H3.
What are the key properties of ethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate?
ethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate has a molecular weight of 335.32 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 53483485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).