ethyl 9-benzyl-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate

C23H21N5O3 — CID 22713509

IUPACethyl 9-benzyl-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cn1c(Cc3ccccc3)nnc1-c1cc(OC)ccc1-2
InChIInChI=1S/C23H21N5O3/c1-3-31-23(29)21-19-13-27-20(11-15-7-5-4-6-8-15)25-26-22(27)17-12-16(30-2)9-10-18(17)28(19)14-24-21/h4-10,12,14H,3,11,13H2,1-2H3
InChIKeyWOCOOEUMYFHJLA-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.27
Rot. Bonds5

About ethyl 9-benzyl-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate

ethyl 9-benzyl-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate (PubChem CID 22713509) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is ethyl 9-benzyl-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 9-benzyl-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
PubChem CID22713509
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Nameethyl 9-benzyl-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cn1c(Cc3ccccc3)nnc1-c1cc(OC)ccc1-2
InChIInChI=1S/C23H21N5O3/c1-3-31-23(29)21-19-13-27-20(11-15-7-5-4-6-8-15)25-26-22(27)17-12-16(30-2)9-10-18(17)28(19)14-24-21/h4-10,12,14H,3,11,13H2,1-2H3
InChIKeyWOCOOEUMYFHJLA-UHFFFAOYSA-N
XLogP3.27
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 9-benzyl-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-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 9-benzyl-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The IUPAC name of ethyl 9-benzyl-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate (CID 22713509) is ethyl 9-benzyl-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate.
What is the SMILES notation for ethyl 9-benzyl-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The canonical SMILES for ethyl 9-benzyl-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate is CCOC(=O)c1ncn2c1Cn1c(Cc3ccccc3)nnc1-c1cc(OC)ccc1-2.
What is the InChIKey of ethyl 9-benzyl-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The InChIKey is WOCOOEUMYFHJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-3-31-23(29)21-19-13-27-20(11-15-7-5-4-6-8-15)25-26-22(27)17-12-16(30-2)9-10-18(17)28(19)14-24-21/h4-10,12,14H,3,11,13H2,1-2H3.
What are the key properties of ethyl 9-benzyl-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
ethyl 9-benzyl-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-benzyl-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate is sourced from PubChem (CID 22713509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).