diethyl 8-methyl-3,13-bis(1-phenylpropyl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-dicarboxylate

C35H37N3O4 — CID 11801049

IUPACdiethyl 8-methyl-3,13-bis(1-phenylpropyl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-dicarboxylate
SMILESCCOC(=O)c1cc2c(c(C(CC)c3ccccc3)n1)c1c(C(CC)c3ccccc3)nc(C(=O)OCC)cc1n2C
InChIInChI=1S/C35H37N3O4/c1-6-24(22-16-12-10-13-17-22)32-30-28(20-26(36-32)34(39)41-8-3)38(5)29-21-27(35(40)42-9-4)37-33(31(29)30)25(7-2)23-18-14-11-15-19-23/h10-21,24-25H,6-9H2,1-5H3
InChIKeyMYQDJAUESGDDOO-UHFFFAOYSA-N
MW563.70 g/mol
LogP7.56
Rot. Bonds10

About diethyl 8-methyl-3,13-bis(1-phenylpropyl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-dicarboxylate

diethyl 8-methyl-3,13-bis(1-phenylpropyl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-dicarboxylate (PubChem CID 11801049) has the molecular formula C35H37N3O4 and a molecular weight of 563.70 g/mol. Its IUPAC name is diethyl 8-methyl-3,13-bis(1-phenylpropyl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-dicarboxylate.

Molecular Properties

Compound Namediethyl 8-methyl-3,13-bis(1-phenylpropyl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-dicarboxylate
PubChem CID11801049
Molecular FormulaC35H37N3O4
Molecular Weight563.70 g/mol
Exact Mass563.28
IUPAC Namediethyl 8-methyl-3,13-bis(1-phenylpropyl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-dicarboxylate
SMILESCCOC(=O)c1cc2c(c(C(CC)c3ccccc3)n1)c1c(C(CC)c3ccccc3)nc(C(=O)OCC)cc1n2C
InChIInChI=1S/C35H37N3O4/c1-6-24(22-16-12-10-13-17-22)32-30-28(20-26(36-32)34(39)41-8-3)38(5)29-21-27(35(40)42-9-4)37-33(31(29)30)25(7-2)23-18-14-11-15-19-23/h10-21,24-25H,6-9H2,1-5H3
InChIKeyMYQDJAUESGDDOO-UHFFFAOYSA-N
XLogP7.56
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze diethyl 8-methyl-3,13-bis(1-phenylpropyl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-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 7-chloro-1-(2-oxo-1-phenylbutyl)isoquinoline-3-carboxylate
CID 24879579
ethyl 1-phenyl-4-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylate
CID 15103621
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-(2,2-diphenylethyl)-1-ethylbenzimidazole-5-carboxylate
CID 7996375
ethyl 1-(2-formylthiophen-3-yl)-5-methylpyrido[4,3-b]indole-3-carboxylate
CID 102164928
ethyl 2-carbamoyl-1-[(2S)-2-hydroxy-2-phenylethyl]imidazole-4-carboxylate
CID 124851868
ethyl 1-methoxy-9-methylpyrido[3,4-b]indole-3-carboxylate
CID 13147294
ethyl 2,6-diphenylpyrimidine-4-carboxylate
CID 15372800
ethyl 6-chloro-1-oxopyrimido[1,2-a]quinoline-3-carboxylate
CID 150202984
ethyl 3-amino-5-methylpyrido[3,2-b]indole-2-carboxylate
CID 164562201
5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 34179423
ethyl 4-fluoroquinoline-2-carboxylate
CID 125473134

Frequently Asked Questions

What is the IUPAC name of diethyl 8-methyl-3,13-bis(1-phenylpropyl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-dicarboxylate?
The IUPAC name of diethyl 8-methyl-3,13-bis(1-phenylpropyl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-dicarboxylate (CID 11801049) is diethyl 8-methyl-3,13-bis(1-phenylpropyl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-dicarboxylate.
What is the SMILES notation for diethyl 8-methyl-3,13-bis(1-phenylpropyl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-dicarboxylate?
The canonical SMILES for diethyl 8-methyl-3,13-bis(1-phenylpropyl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-dicarboxylate is CCOC(=O)c1cc2c(c(C(CC)c3ccccc3)n1)c1c(C(CC)c3ccccc3)nc(C(=O)OCC)cc1n2C.
What is the InChIKey of diethyl 8-methyl-3,13-bis(1-phenylpropyl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-dicarboxylate?
The InChIKey is MYQDJAUESGDDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O4/c1-6-24(22-16-12-10-13-17-22)32-30-28(20-26(36-32)34(39)41-8-3)38(5)29-21-27(35(40)42-9-4)37-33(31(29)30)25(7-2)23-18-14-11-15-19-23/h10-21,24-25H,6-9H2,1-5H3.
What are the key properties of diethyl 8-methyl-3,13-bis(1-phenylpropyl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-dicarboxylate?
diethyl 8-methyl-3,13-bis(1-phenylpropyl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-dicarboxylate has a molecular weight of 563.70 g/mol, XLogP of 7.56, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 8-methyl-3,13-bis(1-phenylpropyl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-dicarboxylate is sourced from PubChem (CID 11801049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).