ethyl 1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

C37H30N2O6 — CID 2829187

IUPACethyl 1,14-dimethyl-4,10-dinaphthalen-1-yl-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(c4cccc5ccccc45)C(=O)C3C1(C)C1C(=O)N(c3cccc4ccccc34)C(=O)C21
InChIInChI=1S/C37H30N2O6/c1-4-45-36(44)29-19(2)26-27-30(34(42)38(32(27)40)24-17-9-13-20-11-5-7-15-22(20)24)37(29,3)31-28(26)33(41)39(35(31)43)25-18-10-14-21-12-6-8-16-23(21)25/h5-18,26-28,30-31H,4H2,1-3H3
InChIKeyLKBLUWVWXAAGDC-UHFFFAOYSA-N
MW598.66 g/mol
LogP5.43
Rot. Bonds4

About ethyl 1,14-dimethyl-4,10-dinaphthalen-1-yl-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-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (PubChem CID 2829187) has the molecular formula C37H30N2O6 and a molecular weight of 598.66 g/mol. Its IUPAC name is ethyl 1,14-dimethyl-4,10-dinaphthalen-1-yl-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-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
PubChem CID2829187
Molecular FormulaC37H30N2O6
Molecular Weight598.66 g/mol
Exact Mass598.21
IUPAC Nameethyl 1,14-dimethyl-4,10-dinaphthalen-1-yl-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(c4cccc5ccccc45)C(=O)C3C1(C)C1C(=O)N(c3cccc4ccccc34)C(=O)C21
InChIInChI=1S/C37H30N2O6/c1-4-45-36(44)29-19(2)26-27-30(34(42)38(32(27)40)24-17-9-13-20-11-5-7-15-22(20)24)37(29,3)31-28(26)33(41)39(35(31)43)25-18-10-14-21-12-6-8-16-23(21)25/h5-18,26-28,30-31H,4H2,1-3H3
InChIKeyLKBLUWVWXAAGDC-UHFFFAOYSA-N
XLogP5.43
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 55.43
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-dinaphthalen-1-yl-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-dinaphthalen-1-yl-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-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (CID 2829187) is ethyl 1,14-dimethyl-4,10-dinaphthalen-1-yl-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-dinaphthalen-1-yl-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-dinaphthalen-1-yl-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(c4cccc5ccccc45)C(=O)C3C1(C)C1C(=O)N(c3cccc4ccccc34)C(=O)C21.
What is the InChIKey of ethyl 1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
The InChIKey is LKBLUWVWXAAGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N2O6/c1-4-45-36(44)29-19(2)26-27-30(34(42)38(32(27)40)24-17-9-13-20-11-5-7-15-22(20)24)37(29,3)31-28(26)33(41)39(35(31)43)25-18-10-14-21-12-6-8-16-23(21)25/h5-18,26-28,30-31H,4H2,1-3H3.
What are the key properties of ethyl 1,14-dimethyl-4,10-dinaphthalen-1-yl-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-dinaphthalen-1-yl-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 598.66 g/mol, XLogP of 5.43, 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-dinaphthalen-1-yl-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 2829187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).