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

C24H21N5O5 — CID 118178263

IUPAC9-O-benzyl 5-O-ethyl 16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5,9-dicarboxylate
SMILESCCOC(=O)c1nnn2c1Cc1c(C(=O)OCc3ccccc3)ncn1-c1ccc(OC)cc1-2
InChIInChI=1S/C24H21N5O5/c1-3-33-24(31)22-20-12-19-21(23(30)34-13-15-7-5-4-6-8-15)25-14-28(19)17-10-9-16(32-2)11-18(17)29(20)27-26-22/h4-11,14H,3,12-13H2,1-2H3
InChIKeyHLVGYYNBNIYBGF-UHFFFAOYSA-N
MW459.46 g/mol
LogP2.90
Rot. Bonds6

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

9-O-benzyl 5-O-ethyl 16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5,9-dicarboxylate (PubChem CID 118178263) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is 9-O-benzyl 5-O-ethyl 16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5,9-dicarboxylate.

Molecular Properties

Compound Name9-O-benzyl 5-O-ethyl 16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5,9-dicarboxylate
PubChem CID118178263
Molecular FormulaC24H21N5O5
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC Name9-O-benzyl 5-O-ethyl 16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5,9-dicarboxylate
SMILESCCOC(=O)c1nnn2c1Cc1c(C(=O)OCc3ccccc3)ncn1-c1ccc(OC)cc1-2
InChIInChI=1S/C24H21N5O5/c1-3-33-24(31)22-20-12-19-21(23(30)34-13-15-7-5-4-6-8-15)25-14-28(19)17-10-9-16(32-2)11-18(17)29(20)27-26-22/h4-11,14H,3,12-13H2,1-2H3
InChIKeyHLVGYYNBNIYBGF-UHFFFAOYSA-N
XLogP2.90
TPSA110.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 9-O-benzyl 5-O-ethyl 16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5,9-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 5-ethynyl-16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
CID 135228241
ethyl 16-methoxy-5-(pyridin-3-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
CID 130404235
ethyl 5-(diethylaminomethyl)-16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
CID 118178010
ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate
CID 118178138
ethyl 5-benzyl-16-methyl-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
CID 126497585
ethyl 9-cyano-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5-carboxylate
CID 153126571
ethyl (5Z)-6-amino-5-[1-amino-2-(diethylamino)ethylidene]-8-methoxy-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carboxylate
CID 166956254
2,2-dimethylpropyl 16-methyl-5-(phenoxymethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
CID 159605499
ethyl 5-[(4-chlorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate
CID 118178009
ethyl 5-[(2-cyanophenyl)methyl]-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
CID 126497643
ethyl 15-methoxy-9-[(2-methoxyphenyl)methyl]-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 22713549
ethyl 9-[(4-fluorophenoxy)methyl]-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 118177911

Frequently Asked Questions

What is the IUPAC name of 9-O-benzyl 5-O-ethyl 16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5,9-dicarboxylate?
The IUPAC name of 9-O-benzyl 5-O-ethyl 16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5,9-dicarboxylate (CID 118178263) is 9-O-benzyl 5-O-ethyl 16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5,9-dicarboxylate.
What is the SMILES notation for 9-O-benzyl 5-O-ethyl 16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5,9-dicarboxylate?
The canonical SMILES for 9-O-benzyl 5-O-ethyl 16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5,9-dicarboxylate is CCOC(=O)c1nnn2c1Cc1c(C(=O)OCc3ccccc3)ncn1-c1ccc(OC)cc1-2.
What is the InChIKey of 9-O-benzyl 5-O-ethyl 16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5,9-dicarboxylate?
The InChIKey is HLVGYYNBNIYBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5/c1-3-33-24(31)22-20-12-19-21(23(30)34-13-15-7-5-4-6-8-15)25-14-28(19)17-10-9-16(32-2)11-18(17)29(20)27-26-22/h4-11,14H,3,12-13H2,1-2H3.
What are the key properties of 9-O-benzyl 5-O-ethyl 16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5,9-dicarboxylate?
9-O-benzyl 5-O-ethyl 16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5,9-dicarboxylate has a molecular weight of 459.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-benzyl 5-O-ethyl 16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5,9-dicarboxylate is sourced from PubChem (CID 118178263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).