ethyl 18-azapentacyclo[14.2.1.04,18.06,11.012,17]nonadeca-1,3,6,8,10,12,14,16-octaene-14-carboxylate

C21H17NO2 — CID 102385255

IUPACethyl 18-azapentacyclo[14.2.1.04,18.06,11.012,17]nonadeca-1,3,6,8,10,12,14,16-octaene-14-carboxylate
SMILESCCOC(=O)c1cc2c3c(c1)-c1ccccc1Cc1ccc(n1-3)C2
InChIInChI=1S/C21H17NO2/c1-2-24-21(23)15-9-14-11-17-8-7-16-10-13-5-3-4-6-18(13)19(12-15)20(14)22(16)17/h3-9,12H,2,10-11H2,1H3
InChIKeyKMEUNMKOFULRBF-UHFFFAOYSA-N
MW315.37 g/mol
LogP4.13
Rot. Bonds2

About ethyl 18-azapentacyclo[14.2.1.04,18.06,11.012,17]nonadeca-1,3,6,8,10,12,14,16-octaene-14-carboxylate

ethyl 18-azapentacyclo[14.2.1.04,18.06,11.012,17]nonadeca-1,3,6,8,10,12,14,16-octaene-14-carboxylate (PubChem CID 102385255) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 18-azapentacyclo[14.2.1.04,18.06,11.012,17]nonadeca-1,3,6,8,10,12,14,16-octaene-14-carboxylate.

Molecular Properties

Compound Nameethyl 18-azapentacyclo[14.2.1.04,18.06,11.012,17]nonadeca-1,3,6,8,10,12,14,16-octaene-14-carboxylate
PubChem CID102385255
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Nameethyl 18-azapentacyclo[14.2.1.04,18.06,11.012,17]nonadeca-1,3,6,8,10,12,14,16-octaene-14-carboxylate
SMILESCCOC(=O)c1cc2c3c(c1)-c1ccccc1Cc1ccc(n1-3)C2
InChIInChI=1S/C21H17NO2/c1-2-24-21(23)15-9-14-11-17-8-7-16-10-13-5-3-4-6-18(13)19(12-15)20(14)22(16)17/h3-9,12H,2,10-11H2,1H3
InChIKeyKMEUNMKOFULRBF-UHFFFAOYSA-N
XLogP4.13
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze ethyl 18-azapentacyclo[14.2.1.04,18.06,11.012,17]nonadeca-1,3,6,8,10,12,14,16-octaene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 18-azapentacyclo[14.2.1.04,18.06,11.012,17]nonadeca-1,3,6,8,10,12,14,16-octaene-14-carboxylate?
The IUPAC name of ethyl 18-azapentacyclo[14.2.1.04,18.06,11.012,17]nonadeca-1,3,6,8,10,12,14,16-octaene-14-carboxylate (CID 102385255) is ethyl 18-azapentacyclo[14.2.1.04,18.06,11.012,17]nonadeca-1,3,6,8,10,12,14,16-octaene-14-carboxylate.
What is the SMILES notation for ethyl 18-azapentacyclo[14.2.1.04,18.06,11.012,17]nonadeca-1,3,6,8,10,12,14,16-octaene-14-carboxylate?
The canonical SMILES for ethyl 18-azapentacyclo[14.2.1.04,18.06,11.012,17]nonadeca-1,3,6,8,10,12,14,16-octaene-14-carboxylate is CCOC(=O)c1cc2c3c(c1)-c1ccccc1Cc1ccc(n1-3)C2.
What is the InChIKey of ethyl 18-azapentacyclo[14.2.1.04,18.06,11.012,17]nonadeca-1,3,6,8,10,12,14,16-octaene-14-carboxylate?
The InChIKey is KMEUNMKOFULRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2/c1-2-24-21(23)15-9-14-11-17-8-7-16-10-13-5-3-4-6-18(13)19(12-15)20(14)22(16)17/h3-9,12H,2,10-11H2,1H3.
What are the key properties of ethyl 18-azapentacyclo[14.2.1.04,18.06,11.012,17]nonadeca-1,3,6,8,10,12,14,16-octaene-14-carboxylate?
ethyl 18-azapentacyclo[14.2.1.04,18.06,11.012,17]nonadeca-1,3,6,8,10,12,14,16-octaene-14-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 18-azapentacyclo[14.2.1.04,18.06,11.012,17]nonadeca-1,3,6,8,10,12,14,16-octaene-14-carboxylate is sourced from PubChem (CID 102385255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).