ethyl 4,10-bis(4-ethylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

C33H34N2O6 — CID 3114500

IUPACethyl 4,10-bis(4-ethylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
SMILESCCOC(=O)C1=C(C)C2C3C(=O)N(c4ccc(CC)cc4)C(=O)C3C1(C)C1C(=O)N(c3ccc(CC)cc3)C(=O)C21
InChIInChI=1S/C33H34N2O6/c1-6-18-9-13-20(14-10-18)34-28(36)23-22-17(4)25(32(40)41-8-3)33(5,26(23)30(34)38)27-24(22)29(37)35(31(27)39)21-15-11-19(7-2)12-16-21/h9-16,22-24,26-27H,6-8H2,1-5H3
InChIKeyNGQNMBHYTAUOEK-UHFFFAOYSA-N
MW554.64 g/mol
LogP4.25
Rot. Bonds6

About ethyl 4,10-bis(4-ethylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

ethyl 4,10-bis(4-ethylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (PubChem CID 3114500) has the molecular formula C33H34N2O6 and a molecular weight of 554.64 g/mol. Its IUPAC name is ethyl 4,10-bis(4-ethylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.

Molecular Properties

Compound Nameethyl 4,10-bis(4-ethylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
PubChem CID3114500
Molecular FormulaC33H34N2O6
Molecular Weight554.64 g/mol
Exact Mass554.24
IUPAC Nameethyl 4,10-bis(4-ethylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
SMILESCCOC(=O)C1=C(C)C2C3C(=O)N(c4ccc(CC)cc4)C(=O)C3C1(C)C1C(=O)N(c3ccc(CC)cc3)C(=O)C21
InChIInChI=1S/C33H34N2O6/c1-6-18-9-13-20(14-10-18)34-28(36)23-22-17(4)25(32(40)41-8-3)33(5,26(23)30(34)38)27-24(22)29(37)35(31(27)39)21-15-11-19(7-2)12-16-21/h9-16,22-24,26-27H,6-8H2,1-5H3
InChIKeyNGQNMBHYTAUOEK-UHFFFAOYSA-N
XLogP4.25
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 4,10-bis(4-ethylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,10-bis(4-ethylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
The IUPAC name of ethyl 4,10-bis(4-ethylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (CID 3114500) is ethyl 4,10-bis(4-ethylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.
What is the SMILES notation for ethyl 4,10-bis(4-ethylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
The canonical SMILES for ethyl 4,10-bis(4-ethylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is CCOC(=O)C1=C(C)C2C3C(=O)N(c4ccc(CC)cc4)C(=O)C3C1(C)C1C(=O)N(c3ccc(CC)cc3)C(=O)C21.
What is the InChIKey of ethyl 4,10-bis(4-ethylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
The InChIKey is NGQNMBHYTAUOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O6/c1-6-18-9-13-20(14-10-18)34-28(36)23-22-17(4)25(32(40)41-8-3)33(5,26(23)30(34)38)27-24(22)29(37)35(31(27)39)21-15-11-19(7-2)12-16-21/h9-16,22-24,26-27H,6-8H2,1-5H3.
What are the key properties of ethyl 4,10-bis(4-ethylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
ethyl 4,10-bis(4-ethylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate has a molecular weight of 554.64 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,10-bis(4-ethylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is sourced from PubChem (CID 3114500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).