diethyl 3,9-bis[(4-methylphenyl)methyl]-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-12,13-dicarboxylate

C30H36N6O6 — CID 139071009

IUPACdiethyl 3,9-bis[(4-methylphenyl)methyl]-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-12,13-dicarboxylate
SMILESCCOC(=O)C12N3CN(Cc4ccc(C)cc4)CN1C(=O)N1CN(Cc4ccc(C)cc4)CN(C3=O)C12C(=O)OCC
InChIInChI=1S/C30H36N6O6/c1-5-41-25(37)29-30(26(38)42-6-2)35-19-32(16-24-13-9-22(4)10-14-24)20-36(30)28(40)34(29)18-31(17-33(29)27(35)39)15-23-11-7-21(3)8-12-23/h7-14H,5-6,15-20H2,1-4H3
InChIKeyOTZGUGKKLIDLLL-UHFFFAOYSA-N
MW576.65 g/mol
LogP2.46
Rot. Bonds8

About diethyl 3,9-bis[(4-methylphenyl)methyl]-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-12,13-dicarboxylate

diethyl 3,9-bis[(4-methylphenyl)methyl]-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-12,13-dicarboxylate (PubChem CID 139071009) has the molecular formula C30H36N6O6 and a molecular weight of 576.65 g/mol. Its IUPAC name is diethyl 3,9-bis[(4-methylphenyl)methyl]-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-12,13-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,9-bis[(4-methylphenyl)methyl]-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-12,13-dicarboxylate
PubChem CID139071009
Molecular FormulaC30H36N6O6
Molecular Weight576.65 g/mol
Exact Mass576.27
IUPAC Namediethyl 3,9-bis[(4-methylphenyl)methyl]-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-12,13-dicarboxylate
SMILESCCOC(=O)C12N3CN(Cc4ccc(C)cc4)CN1C(=O)N1CN(Cc4ccc(C)cc4)CN(C3=O)C12C(=O)OCC
InChIInChI=1S/C30H36N6O6/c1-5-41-25(37)29-30(26(38)42-6-2)35-19-32(16-24-13-9-22(4)10-14-24)20-36(30)28(40)34(29)18-31(17-33(29)27(35)39)15-23-11-7-21(3)8-12-23/h7-14H,5-6,15-20H2,1-4H3
InChIKeyOTZGUGKKLIDLLL-UHFFFAOYSA-N
XLogP2.46
TPSA106.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze diethyl 3,9-bis[(4-methylphenyl)methyl]-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-12,13-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 1-benzyl-4-[(4-methylphenyl)methyl]-3-oxopiperidine-4-carboxylate
CID 20700253
ethyl 1-[(4-methylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
CID 23052699
ethyl 4-(4-methoxyphenyl)sulfonyl-1-[(4-methylphenyl)methyl]piperidine-4-carboxylate
CID 3754898
ethyl N-[5-methyl-1-[(4-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 112543749
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
[4-amino-1-[(4-methylphenyl)methyl]piperidin-4-yl]methanol
CID 117012093
tetraethyl (4S,5R,22S,25R)-9-bromo-12-methoxy-16,20,24,26-tetraoxo-1,3,6,15,17,19,21,23-octazaheptacyclo[17.5.1.13,6.04,17.05,15.08,13.022,25]hexacosa-8,10,12-triene-4,5,22,25-tetracarboxylate
CID 70928384
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
ethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate
CID 95731690
ethyl 4-hydroxy-1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylate
CID 134109409
ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate
CID 83854421

Frequently Asked Questions

What is the IUPAC name of diethyl 3,9-bis[(4-methylphenyl)methyl]-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-12,13-dicarboxylate?
The IUPAC name of diethyl 3,9-bis[(4-methylphenyl)methyl]-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-12,13-dicarboxylate (CID 139071009) is diethyl 3,9-bis[(4-methylphenyl)methyl]-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-12,13-dicarboxylate.
What is the SMILES notation for diethyl 3,9-bis[(4-methylphenyl)methyl]-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-12,13-dicarboxylate?
The canonical SMILES for diethyl 3,9-bis[(4-methylphenyl)methyl]-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-12,13-dicarboxylate is CCOC(=O)C12N3CN(Cc4ccc(C)cc4)CN1C(=O)N1CN(Cc4ccc(C)cc4)CN(C3=O)C12C(=O)OCC.
What is the InChIKey of diethyl 3,9-bis[(4-methylphenyl)methyl]-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-12,13-dicarboxylate?
The InChIKey is OTZGUGKKLIDLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O6/c1-5-41-25(37)29-30(26(38)42-6-2)35-19-32(16-24-13-9-22(4)10-14-24)20-36(30)28(40)34(29)18-31(17-33(29)27(35)39)15-23-11-7-21(3)8-12-23/h7-14H,5-6,15-20H2,1-4H3.
What are the key properties of diethyl 3,9-bis[(4-methylphenyl)methyl]-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-12,13-dicarboxylate?
diethyl 3,9-bis[(4-methylphenyl)methyl]-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-12,13-dicarboxylate has a molecular weight of 576.65 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,9-bis[(4-methylphenyl)methyl]-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-12,13-dicarboxylate is sourced from PubChem (CID 139071009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).