ethyl 1,14-dimethyl-4,10-bis(2-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

C31H30N2O6 — CID 3114536

IUPACethyl 1,14-dimethyl-4,10-bis(2-methylphenyl)-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(c4ccccc4C)C(=O)C3C1(C)C1C(=O)N(c3ccccc3C)C(=O)C21
InChIInChI=1S/C31H30N2O6/c1-6-39-30(38)23-17(4)20-21-24(28(36)32(26(21)34)18-13-9-7-11-15(18)2)31(23,5)25-22(20)27(35)33(29(25)37)19-14-10-8-12-16(19)3/h7-14,20-22,24-25H,6H2,1-5H3
InChIKeyVYXWNPGKYXPJNL-UHFFFAOYSA-N
MW526.59 g/mol
LogP3.74
Rot. Bonds4

About ethyl 1,14-dimethyl-4,10-bis(2-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

ethyl 1,14-dimethyl-4,10-bis(2-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (PubChem CID 3114536) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is ethyl 1,14-dimethyl-4,10-bis(2-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.

Molecular Properties

Compound Nameethyl 1,14-dimethyl-4,10-bis(2-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
PubChem CID3114536
Molecular FormulaC31H30N2O6
Molecular Weight526.59 g/mol
Exact Mass526.21
IUPAC Nameethyl 1,14-dimethyl-4,10-bis(2-methylphenyl)-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(c4ccccc4C)C(=O)C3C1(C)C1C(=O)N(c3ccccc3C)C(=O)C21
InChIInChI=1S/C31H30N2O6/c1-6-39-30(38)23-17(4)20-21-24(28(36)32(26(21)34)18-13-9-7-11-15(18)2)31(23,5)25-22(20)27(35)33(29(25)37)19-14-10-8-12-16(19)3/h7-14,20-22,24-25H,6H2,1-5H3
InChIKeyVYXWNPGKYXPJNL-UHFFFAOYSA-N
XLogP3.74
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1,14-dimethyl-4,10-bis(2-methylphenyl)-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 1,14-dimethyl-4,10-bis(2-methylphenyl)-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 1,14-dimethyl-4,10-bis(2-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (CID 3114536) is ethyl 1,14-dimethyl-4,10-bis(2-methylphenyl)-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 1,14-dimethyl-4,10-bis(2-methylphenyl)-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 1,14-dimethyl-4,10-bis(2-methylphenyl)-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(c4ccccc4C)C(=O)C3C1(C)C1C(=O)N(c3ccccc3C)C(=O)C21.
What is the InChIKey of ethyl 1,14-dimethyl-4,10-bis(2-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
The InChIKey is VYXWNPGKYXPJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-6-39-30(38)23-17(4)20-21-24(28(36)32(26(21)34)18-13-9-7-11-15(18)2)31(23,5)25-22(20)27(35)33(29(25)37)19-14-10-8-12-16(19)3/h7-14,20-22,24-25H,6H2,1-5H3.
What are the key properties of ethyl 1,14-dimethyl-4,10-bis(2-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
ethyl 1,14-dimethyl-4,10-bis(2-methylphenyl)-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 526.59 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,14-dimethyl-4,10-bis(2-methylphenyl)-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 3114536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).