ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate

C16H15N5O2 — CID 118178138

IUPACethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate
SMILESCCOC(=O)c1ncn2c1Cc1c(C)nnn1-c1ccccc1-2
InChIInChI=1S/C16H15N5O2/c1-3-23-16(22)15-14-8-13-10(2)18-19-21(13)12-7-5-4-6-11(12)20(14)9-17-15/h4-7,9H,3,8H2,1-2H3
InChIKeyZVCVXDDXZIGLCU-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.84
Rot. Bonds2

About ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate

ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate (PubChem CID 118178138) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate
PubChem CID118178138
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Nameethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate
SMILESCCOC(=O)c1ncn2c1Cc1c(C)nnn1-c1ccccc1-2
InChIInChI=1S/C16H15N5O2/c1-3-23-16(22)15-14-8-13-10(2)18-19-21(13)12-7-5-4-6-11(12)20(14)9-17-15/h4-7,9H,3,8H2,1-2H3
InChIKeyZVCVXDDXZIGLCU-UHFFFAOYSA-N
XLogP1.84
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate with MolForge

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Related Compounds

ethyl 5-[(4-chlorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate
CID 118178009
lithium;ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;9-ethynyl-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene;5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylic acid;1-(5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-9-yl)propan-1-one;propan-2-yl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate;hydroxide
CID 162104195
9-O-benzyl 5-O-ethyl 16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5,9-dicarboxylate
CID 118178263
ethyl 5-ethynyl-16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
CID 135228241
ethyl 5-[(2-cyanophenyl)methyl]-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
CID 126497643
ethyl 5-(diethylaminomethyl)-16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
CID 118178010
ethyl 5-benzyl-16-methyl-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
CID 126497585
ethyl 9-cyano-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5-carboxylate
CID 153126571
ethyl 16-methoxy-5-(pyridin-3-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
CID 130404235
2,2-dimethylpropyl 16-methyl-5-(phenoxymethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
CID 159605499
ethyl 11-propan-2-yl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylate
CID 10291416
ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 53465604

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate?
The IUPAC name of ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate (CID 118178138) is ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate?
The canonical SMILES for ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate is CCOC(=O)c1ncn2c1Cc1c(C)nnn1-c1ccccc1-2.
What is the InChIKey of ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate?
The InChIKey is ZVCVXDDXZIGLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-3-23-16(22)15-14-8-13-10(2)18-19-21(13)12-7-5-4-6-11(12)20(14)9-17-15/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate?
ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate has a molecular weight of 309.33 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate is sourced from PubChem (CID 118178138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).