ethyl 4,10-dibenzyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

C29H26N2O6 — CID 3606381

IUPACethyl 4,10-dibenzyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
SMILESCCOC(=O)C1=CC2C3C(=O)N(Cc4ccccc4)C(=O)C3C1C1C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C29H26N2O6/c1-2-37-29(36)19-13-18-21-23(27(34)30(25(21)32)14-16-9-5-3-6-10-16)20(19)24-22(18)26(33)31(28(24)35)15-17-11-7-4-8-12-17/h3-13,18,20-24H,2,14-15H2,1H3
InChIKeyBARYKLHPXCQNKB-UHFFFAOYSA-N
MW498.54 g/mol
LogP2.34
Rot. Bonds6

About ethyl 4,10-dibenzyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

ethyl 4,10-dibenzyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (PubChem CID 3606381) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is ethyl 4,10-dibenzyl-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-dibenzyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
PubChem CID3606381
Molecular FormulaC29H26N2O6
Molecular Weight498.54 g/mol
Exact Mass498.18
IUPAC Nameethyl 4,10-dibenzyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
SMILESCCOC(=O)C1=CC2C3C(=O)N(Cc4ccccc4)C(=O)C3C1C1C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C29H26N2O6/c1-2-37-29(36)19-13-18-21-23(27(34)30(25(21)32)14-16-9-5-3-6-10-16)20(19)24-22(18)26(33)31(28(24)35)15-17-11-7-4-8-12-17/h3-13,18,20-24H,2,14-15H2,1H3
InChIKeyBARYKLHPXCQNKB-UHFFFAOYSA-N
XLogP2.34
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,10-dibenzyl-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-dibenzyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (CID 3606381) is ethyl 4,10-dibenzyl-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-dibenzyl-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-dibenzyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is CCOC(=O)C1=CC2C3C(=O)N(Cc4ccccc4)C(=O)C3C1C1C(=O)N(Cc3ccccc3)C(=O)C21.
What is the InChIKey of ethyl 4,10-dibenzyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
The InChIKey is BARYKLHPXCQNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-2-37-29(36)19-13-18-21-23(27(34)30(25(21)32)14-16-9-5-3-6-10-16)20(19)24-22(18)26(33)31(28(24)35)15-17-11-7-4-8-12-17/h3-13,18,20-24H,2,14-15H2,1H3.
What are the key properties of ethyl 4,10-dibenzyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
ethyl 4,10-dibenzyl-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 498.54 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,10-dibenzyl-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 3606381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).