ethyl 11-[(4-methoxyphenyl)methyl]-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

C25H22N4O3 — CID 10202697

IUPACethyl 11-[(4-methoxyphenyl)methyl]-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(Cc3ccc(OC)cc3)nc1-c1ccccc1-2
InChIInChI=1S/C25H22N4O3/c1-3-32-25(30)24-21-13-17-14-26-22(12-16-8-10-18(31-2)11-9-16)28-23(17)19-6-4-5-7-20(19)29(21)15-27-24/h4-11,14-15H,3,12-13H2,1-2H3
InChIKeyVSHSCDYXZNJFAF-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.01
Rot. Bonds5

About ethyl 11-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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 10202697) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is ethyl 11-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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 CID10202697
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Nameethyl 11-[(4-methoxyphenyl)methyl]-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(Cc3ccc(OC)cc3)nc1-c1ccccc1-2
InChIInChI=1S/C25H22N4O3/c1-3-32-25(30)24-21-13-17-14-26-22(12-16-8-10-18(31-2)11-9-16)28-23(17)19-6-4-5-7-20(19)29(21)15-27-24/h4-11,14-15H,3,12-13H2,1-2H3
InChIKeyVSHSCDYXZNJFAF-UHFFFAOYSA-N
XLogP4.01
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 11-[(4-methoxyphenyl)methyl]-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

Frequently Asked Questions

What is the IUPAC name of ethyl 11-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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 10202697) is ethyl 11-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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(Cc3ccc(OC)cc3)nc1-c1ccccc1-2.
What is the InChIKey of ethyl 11-[(4-methoxyphenyl)methyl]-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 VSHSCDYXZNJFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-3-32-25(30)24-21-13-17-14-26-22(12-16-8-10-18(31-2)11-9-16)28-23(17)19-6-4-5-7-20(19)29(21)15-27-24/h4-11,14-15H,3,12-13H2,1-2H3.
What are the key properties of ethyl 11-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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 426.48 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-[(4-methoxyphenyl)methyl]-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 10202697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).