ethyl 2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylate

C15H13N5O2 — CID 45486883

IUPACethyl 2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cn1cnnc1-c1ccccc1-2
InChIInChI=1S/C15H13N5O2/c1-2-22-15(21)13-12-7-19-9-17-18-14(19)10-5-3-4-6-11(10)20(12)8-16-13/h3-6,8-9H,2,7H2,1H3
InChIKeyGXPHYMCBGKIIKN-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.67
Rot. Bonds2

About ethyl 2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylate

ethyl 2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylate (PubChem CID 45486883) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is ethyl 2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylate
PubChem CID45486883
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC Nameethyl 2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cn1cnnc1-c1ccccc1-2
InChIInChI=1S/C15H13N5O2/c1-2-22-15(21)13-12-7-19-9-17-18-14(19)10-5-3-4-6-11(10)20(12)8-16-13/h3-6,8-9H,2,7H2,1H3
InChIKeyGXPHYMCBGKIIKN-UHFFFAOYSA-N
XLogP1.67
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylate with MolForge

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Related Compounds

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CID 3373
ethyl 8-azido-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
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Ro 14-7437
CID 127597
Iomazenil
CID 10251042
Ethyl (7S)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
CID 10041121
Ethyl 15-bromo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
CID 10109923
Ethyl 15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
CID 11516420
Ethyl 15-ethynyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
CID 11587779
Ethyl 15-cyclopropyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
CID 11609705
Ethyl 15-methoxy-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
CID 11652752
Ethyl 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
CID 11675177
Ethyl 7-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-benzo[f]imidazo[1,5-a][1,4]diazepine-3-carboxylate
CID 14590408

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylate?
The IUPAC name of ethyl 2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylate (CID 45486883) is ethyl 2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylate.
What is the SMILES notation for ethyl 2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylate?
The canonical SMILES for ethyl 2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylate is CCOC(=O)c1ncn2c1Cn1cnnc1-c1ccccc1-2.
What is the InChIKey of ethyl 2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylate?
The InChIKey is GXPHYMCBGKIIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2/c1-2-22-15(21)13-12-7-19-9-17-18-14(19)10-5-3-4-6-11(10)20(12)8-16-13/h3-6,8-9H,2,7H2,1H3.
What are the key properties of ethyl 2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylate?
ethyl 2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylate has a molecular weight of 295.30 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene-5-carboxylate is sourced from PubChem (CID 45486883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).