ethyl (2S,6S,8S,12S)-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 124720658

About ethyl (2S,6S,8S,12S)-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 (2S,6S,8S,12S)-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 124720658) has the molecular formula C37H30N2O6 and a molecular weight of 598.66 g/mol. Its IUPAC name is ethyl (2S,6S,8S,12S)-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 Name: ethyl (2S,6S,8S,12S)-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: 124720658
• Molecular Formula: C37H30N2O6
• Molecular Weight: 598.66 g/mol
• Exact Mass: 598.21
• IUPAC Name: ethyl (2S,6S,8S,12S)-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
• SMILES: CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]21
• InChI: 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/t26?,27-,28-,30+,31+,37?/m0/s1
• InChIKey: LKBLUWVWXAAGDC-CRKPFDFKSA-N
• XLogP: 5.43
• TPSA: 101.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.66
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6S,8S,12S)-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 (2S,6S,8S,12S)-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 124720658) is ethyl (2S,6S,8S,12S)-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 (2S,6S,8S,12S)-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 (2S,6S,8S,12S)-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)C2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]21.

What is the InChIKey of ethyl (2S,6S,8S,12S)-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-CRKPFDFKSA-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/t26?,27-,28-,30+,31+,37?/m0/s1.

What are the key properties of ethyl (2S,6S,8S,12S)-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 (2S,6S,8S,12S)-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 (2S,6S,8S,12S)-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 124720658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).