ethyl 4,10-bis(2,5-dimethylphenyl)-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 2873157

IUPACethyl 4,10-bis(2,5-dimethylphenyl)-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(c4cc(C)ccc4C)C(=O)C3C1(C)C1C(=O)N(c3cc(C)ccc3C)C(=O)C21
InChIInChI=1S/C33H34N2O6/c1-8-41-32(40)25-19(6)22-23-26(30(38)34(28(23)36)20-13-15(2)9-11-17(20)4)33(25,7)27-24(22)29(37)35(31(27)39)21-14-16(3)10-12-18(21)5/h9-14,22-24,26-27H,8H2,1-7H3
InChIKeyBVGAOXJWEVFJMA-UHFFFAOYSA-N
MW554.64 g/mol
LogP4.36
Rot. Bonds4

About ethyl 4,10-bis(2,5-dimethylphenyl)-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(2,5-dimethylphenyl)-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 2873157) has the molecular formula C33H34N2O6 and a molecular weight of 554.64 g/mol. Its IUPAC name is ethyl 4,10-bis(2,5-dimethylphenyl)-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(2,5-dimethylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
PubChem CID2873157
Molecular FormulaC33H34N2O6
Molecular Weight554.64 g/mol
Exact Mass554.24
IUPAC Nameethyl 4,10-bis(2,5-dimethylphenyl)-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(c4cc(C)ccc4C)C(=O)C3C1(C)C1C(=O)N(c3cc(C)ccc3C)C(=O)C21
InChIInChI=1S/C33H34N2O6/c1-8-41-32(40)25-19(6)22-23-26(30(38)34(28(23)36)20-13-15(2)9-11-17(20)4)33(25,7)27-24(22)29(37)35(31(27)39)21-14-16(3)10-12-18(21)5/h9-14,22-24,26-27H,8H2,1-7H3
InChIKeyBVGAOXJWEVFJMA-UHFFFAOYSA-N
XLogP4.36
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4,10-bis(2,5-dimethylphenyl)-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(2,5-dimethylphenyl)-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(2,5-dimethylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (CID 2873157) is ethyl 4,10-bis(2,5-dimethylphenyl)-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(2,5-dimethylphenyl)-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(2,5-dimethylphenyl)-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(c4cc(C)ccc4C)C(=O)C3C1(C)C1C(=O)N(c3cc(C)ccc3C)C(=O)C21.
What is the InChIKey of ethyl 4,10-bis(2,5-dimethylphenyl)-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 BVGAOXJWEVFJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O6/c1-8-41-32(40)25-19(6)22-23-26(30(38)34(28(23)36)20-13-15(2)9-11-17(20)4)33(25,7)27-24(22)29(37)35(31(27)39)21-14-16(3)10-12-18(21)5/h9-14,22-24,26-27H,8H2,1-7H3.
What are the key properties of ethyl 4,10-bis(2,5-dimethylphenyl)-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(2,5-dimethylphenyl)-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 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,10-bis(2,5-dimethylphenyl)-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 2873157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).