ethyl 11-phenyl-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

C23H18N4O2 — CID 45486866

IUPACethyl 11-phenyl-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
SMILESCCOC(=O)c1ncn2c1Cc1cnc(-c3ccccc3)nc1-c1ccccc1-2
InChIInChI=1S/C23H18N4O2/c1-2-29-23(28)21-19-12-16-13-24-22(15-8-4-3-5-9-15)26-20(16)17-10-6-7-11-18(17)27(19)14-25-21/h3-11,13-14H,2,12H2,1H3
InChIKeyDGSIOKGJBGEDNB-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.08
Rot. Bonds3

About ethyl 11-phenyl-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

ethyl 11-phenyl-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 (PubChem CID 45486866) has the molecular formula C23H18N4O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 11-phenyl-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.

Molecular Properties

Compound Nameethyl 11-phenyl-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
PubChem CID45486866
Molecular FormulaC23H18N4O2
Molecular Weight382.42 g/mol
Exact Mass382.14
IUPAC Nameethyl 11-phenyl-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
SMILESCCOC(=O)c1ncn2c1Cc1cnc(-c3ccccc3)nc1-c1ccccc1-2
InChIInChI=1S/C23H18N4O2/c1-2-29-23(28)21-19-12-16-13-24-22(15-8-4-3-5-9-15)26-20(16)17-10-6-7-11-18(17)27(19)14-25-21/h3-11,13-14H,2,12H2,1H3
InChIKeyDGSIOKGJBGEDNB-UHFFFAOYSA-N
XLogP4.08
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 11-phenyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-phenyl-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?
The IUPAC name of ethyl 11-phenyl-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 45486866) is ethyl 11-phenyl-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.
What is the SMILES notation for ethyl 11-phenyl-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?
The canonical SMILES for ethyl 11-phenyl-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 is CCOC(=O)c1ncn2c1Cc1cnc(-c3ccccc3)nc1-c1ccccc1-2.
What is the InChIKey of ethyl 11-phenyl-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?
The InChIKey is DGSIOKGJBGEDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2/c1-2-29-23(28)21-19-12-16-13-24-22(15-8-4-3-5-9-15)26-20(16)17-10-6-7-11-18(17)27(19)14-25-21/h3-11,13-14H,2,12H2,1H3.
What are the key properties of ethyl 11-phenyl-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?
ethyl 11-phenyl-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 has a molecular weight of 382.42 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-phenyl-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 is sourced from PubChem (CID 45486866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).