ethyl 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl carbonate

C15H13N5O3 — CID 67900676

IUPACethyl 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl carbonate
SMILESCCOC(=O)Oc1ncn2c1Cn1ncnc1-c1ccccc1-2
InChIInChI=1S/C15H13N5O3/c1-2-22-15(21)23-14-12-7-20-13(16-8-18-20)10-5-3-4-6-11(10)19(12)9-17-14/h3-6,8-9H,2,7H2,1H3
InChIKeyQUEYGVKXNIHAEL-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.03
Rot. Bonds2

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

ethyl 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl carbonate (PubChem CID 67900676) has the molecular formula C15H13N5O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is ethyl 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl carbonate.

Molecular Properties

Compound Nameethyl 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl carbonate
PubChem CID67900676
Molecular FormulaC15H13N5O3
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC Nameethyl 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl carbonate
SMILESCCOC(=O)Oc1ncn2c1Cn1ncnc1-c1ccccc1-2
InChIInChI=1S/C15H13N5O3/c1-2-22-15(21)23-14-12-7-20-13(16-8-18-20)10-5-3-4-6-11(10)19(12)9-17-14/h3-6,8-9H,2,7H2,1H3
InChIKeyQUEYGVKXNIHAEL-UHFFFAOYSA-N
XLogP2.03
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

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CID 11529732
15-chloro-5-propyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11493152
15-bromo-16-(2-methoxyethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid
CID 69254097
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CID 71214680
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
magnesium;2-(2-ethoxycarbonyloxyphenyl)phenolate;chloride
CID 140712283
14-chloro-N'-hydroxy-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboximidamide
CID 54160815
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
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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl carbonate?
The IUPAC name of ethyl 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl carbonate (CID 67900676) is ethyl 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl carbonate.
What is the SMILES notation for ethyl 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl carbonate?
The canonical SMILES for ethyl 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl carbonate is CCOC(=O)Oc1ncn2c1Cn1ncnc1-c1ccccc1-2.
What is the InChIKey of ethyl 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl carbonate?
The InChIKey is QUEYGVKXNIHAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3/c1-2-22-15(21)23-14-12-7-20-13(16-8-18-20)10-5-3-4-6-11(10)19(12)9-17-14/h3-6,8-9H,2,7H2,1H3.
What are the key properties of ethyl 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl carbonate?
ethyl 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl carbonate has a molecular weight of 311.30 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaen-5-yl carbonate is sourced from PubChem (CID 67900676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).