dimethyl (1S,8S)-2-ethyl-3,11-dimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate

C24H25N3O8 — CID 16758910

IUPACdimethyl (1S,8S)-2-ethyl-3,11-dimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate
SMILESCCN1C(C)=C(C(=O)OC)C(c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@@]12C1C(=O)N(C)C(=O)C13
InChIInChI=1S/C24H25N3O8/c1-6-26-12(2)14(20(30)33-4)17(13-10-8-7-9-11-13)27-21(31)23(22(32)34-5)15-16(24(26,27)35-23)19(29)25(3)18(15)28/h7-11,15-17H,6H2,1-5H3/t15?,16?,17?,23-,24-/m0/s1
InChIKeyIOHWEINOTIQHHF-XMBXDRSGSA-N
MW483.48 g/mol
LogP0.18
Rot. Bonds4

About dimethyl (1S,8S)-2-ethyl-3,11-dimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate

dimethyl (1S,8S)-2-ethyl-3,11-dimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate (PubChem CID 16758910) has the molecular formula C24H25N3O8 and a molecular weight of 483.48 g/mol. Its IUPAC name is dimethyl (1S,8S)-2-ethyl-3,11-dimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,8S)-2-ethyl-3,11-dimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate
PubChem CID16758910
Molecular FormulaC24H25N3O8
Molecular Weight483.48 g/mol
Exact Mass483.16
IUPAC Namedimethyl (1S,8S)-2-ethyl-3,11-dimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate
SMILESCCN1C(C)=C(C(=O)OC)C(c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@@]12C1C(=O)N(C)C(=O)C13
InChIInChI=1S/C24H25N3O8/c1-6-26-12(2)14(20(30)33-4)17(13-10-8-7-9-11-13)27-21(31)23(22(32)34-5)15-16(24(26,27)35-23)19(29)25(3)18(15)28/h7-11,15-17H,6H2,1-5H3/t15?,16?,17?,23-,24-/m0/s1
InChIKeyIOHWEINOTIQHHF-XMBXDRSGSA-N
XLogP0.18
TPSA122.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze dimethyl (1S,8S)-2-ethyl-3,11-dimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,8S)-2-ethyl-3,11-dimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate?
The IUPAC name of dimethyl (1S,8S)-2-ethyl-3,11-dimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate (CID 16758910) is dimethyl (1S,8S)-2-ethyl-3,11-dimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate.
What is the SMILES notation for dimethyl (1S,8S)-2-ethyl-3,11-dimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate?
The canonical SMILES for dimethyl (1S,8S)-2-ethyl-3,11-dimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate is CCN1C(C)=C(C(=O)OC)C(c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@@]12C1C(=O)N(C)C(=O)C13.
What is the InChIKey of dimethyl (1S,8S)-2-ethyl-3,11-dimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate?
The InChIKey is IOHWEINOTIQHHF-XMBXDRSGSA-N. The full InChI is InChI=1S/C24H25N3O8/c1-6-26-12(2)14(20(30)33-4)17(13-10-8-7-9-11-13)27-21(31)23(22(32)34-5)15-16(24(26,27)35-23)19(29)25(3)18(15)28/h7-11,15-17H,6H2,1-5H3/t15?,16?,17?,23-,24-/m0/s1.
What are the key properties of dimethyl (1S,8S)-2-ethyl-3,11-dimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate?
dimethyl (1S,8S)-2-ethyl-3,11-dimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate has a molecular weight of 483.48 g/mol, XLogP of 0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,8S)-2-ethyl-3,11-dimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate is sourced from PubChem (CID 16758910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).