ethyl 1,4-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene-13-carboxylate

C18H22N2O2 — CID 4213779

IUPACethyl 1,4-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene-13-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c1c3n2CCNC3CCCC1
InChIInChI=1S/C18H22N2O2/c1-2-22-18(21)12-7-8-16-14(11-12)13-5-3-4-6-15-17(13)20(16)10-9-19-15/h7-8,11,15,19H,2-6,9-10H2,1H3
InChIKeyQTODFCWJUUXBKI-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.19
Rot. Bonds2

About ethyl 1,4-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene-13-carboxylate

ethyl 1,4-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene-13-carboxylate (PubChem CID 4213779) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is ethyl 1,4-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene-13-carboxylate.

Molecular Properties

Compound Nameethyl 1,4-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene-13-carboxylate
PubChem CID4213779
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Nameethyl 1,4-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene-13-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c1c3n2CCNC3CCCC1
InChIInChI=1S/C18H22N2O2/c1-2-22-18(21)12-7-8-16-14(11-12)13-5-3-4-6-15-17(13)20(16)10-9-19-15/h7-8,11,15,19H,2-6,9-10H2,1H3
InChIKeyQTODFCWJUUXBKI-UHFFFAOYSA-N
XLogP3.19
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 827442
ethyl (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate
CID 6935927
ethene;12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 142459024
ethyl (5S)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate
CID 1207854
12-cyclohexyloxy-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;methanesulfonic acid
CID 44656576
ethyl 9-acetyl-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 10401684
ethyl 4-pyrrolidin-2-ylbenzoate
CID 146447328
2,2,3,3-tetradeuterio-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 76974203
ethyl 5-benzyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 68923339
ethyl (8R)-8-cyano-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 26342306
ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate
CID 165127694
ethyl 1-formylindole-5-carboxylate
CID 139975474

Frequently Asked Questions

What is the IUPAC name of ethyl 1,4-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene-13-carboxylate?
The IUPAC name of ethyl 1,4-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene-13-carboxylate (CID 4213779) is ethyl 1,4-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene-13-carboxylate.
What is the SMILES notation for ethyl 1,4-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene-13-carboxylate?
The canonical SMILES for ethyl 1,4-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene-13-carboxylate is CCOC(=O)c1ccc2c(c1)c1c3n2CCNC3CCCC1.
What is the InChIKey of ethyl 1,4-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene-13-carboxylate?
The InChIKey is QTODFCWJUUXBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-22-18(21)12-7-8-16-14(11-12)13-5-3-4-6-15-17(13)20(16)10-9-19-15/h7-8,11,15,19H,2-6,9-10H2,1H3.
What are the key properties of ethyl 1,4-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene-13-carboxylate?
ethyl 1,4-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene-13-carboxylate has a molecular weight of 298.39 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene-13-carboxylate is sourced from PubChem (CID 4213779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).