ethyl 11-propyl-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

C20H20N4O2 — CID 10154774

IUPACethyl 11-propyl-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
SMILESCCCc1ncc2c(n1)-c1ccccc1-n1cnc(C(=O)OCC)c1C2
InChIInChI=1S/C20H20N4O2/c1-3-7-17-21-11-13-10-16-19(20(25)26-4-2)22-12-24(16)15-9-6-5-8-14(15)18(13)23-17/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3
InChIKeyISAMWRRMVCVCCO-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.36
Rot. Bonds4

About ethyl 11-propyl-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-propyl-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 10154774) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is ethyl 11-propyl-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-propyl-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 CID10154774
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Nameethyl 11-propyl-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
SMILESCCCc1ncc2c(n1)-c1ccccc1-n1cnc(C(=O)OCC)c1C2
InChIInChI=1S/C20H20N4O2/c1-3-7-17-21-11-13-10-16-19(20(25)26-4-2)22-12-24(16)15-9-6-5-8-14(15)18(13)23-17/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3
InChIKeyISAMWRRMVCVCCO-UHFFFAOYSA-N
XLogP3.36
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 11-propyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-propyl-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-propyl-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 10154774) is ethyl 11-propyl-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-propyl-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-propyl-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 CCCc1ncc2c(n1)-c1ccccc1-n1cnc(C(=O)OCC)c1C2.
What is the InChIKey of ethyl 11-propyl-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 ISAMWRRMVCVCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-3-7-17-21-11-13-10-16-19(20(25)26-4-2)22-12-24(16)15-9-6-5-8-14(15)18(13)23-17/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3.
What are the key properties of ethyl 11-propyl-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-propyl-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 348.41 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-propyl-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 10154774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).