ethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate

C23H27NO4 — CID 15202325

IUPACethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
SMILESCCOC(=O)C1(C)[C@@]2(C)C(C)=C(C)[C@]1(C)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C23H27NO4/c1-7-28-20(27)23(6)21(4)13(2)14(3)22(23,5)17-16(21)18(25)24(19(17)26)15-11-9-8-10-12-15/h8-12,16-17H,7H2,1-6H3/t16-,17+,21+,22-,23?
InChIKeyBOWATNHAIJSZNS-LDMQVUBWSA-N
MW381.47 g/mol
LogP3.74
Rot. Bonds3

About ethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate

ethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate (PubChem CID 15202325) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is ethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
PubChem CID15202325
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Nameethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
SMILESCCOC(=O)C1(C)[C@@]2(C)C(C)=C(C)[C@]1(C)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C23H27NO4/c1-7-28-20(27)23(6)21(4)13(2)14(3)22(23,5)17-16(21)18(25)24(19(17)26)15-11-9-8-10-12-15/h8-12,16-17H,7H2,1-6H3/t16-,17+,21+,22-,23?
InChIKeyBOWATNHAIJSZNS-LDMQVUBWSA-N
XLogP3.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,6S,7R)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 101099996
ethyl (3R,3aS,6aS)-3-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 134925582
(1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde
CID 101031686
ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 40624021
ethyl (1R,3R,3aR,6aS)-3-methyl-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7402047
ethyl (1S,3R,3aS,6aS)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321175
ethyl 3-methyl-1-(3-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217510
ethyl (1R,3R,3aS,6aS)-3-methyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401969
ethyl (1S,3R,3aR,6aS)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765857
ethyl (2S,6R,7S,9S,10R,14S)-7,9-bis(3-methyl-1-phenylpyrazol-4-yl)-3,5,11,13-tetraoxo-4,12-diphenyl-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecane-1-carboxylate
CID 102358326
ethyl 5-methyl-2,4-dioxo-3-phenyl-1,3-oxazolidine-5-carboxylate
CID 20530498
diethyl (1R,3S,3aR,6aS)-3-benzyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 71518932

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate?
The IUPAC name of ethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate (CID 15202325) is ethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate.
What is the SMILES notation for ethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate?
The canonical SMILES for ethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate is CCOC(=O)C1(C)[C@@]2(C)C(C)=C(C)[C@]1(C)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of ethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate?
The InChIKey is BOWATNHAIJSZNS-LDMQVUBWSA-N. The full InChI is InChI=1S/C23H27NO4/c1-7-28-20(27)23(6)21(4)13(2)14(3)22(23,5)17-16(21)18(25)24(19(17)26)15-11-9-8-10-12-15/h8-12,16-17H,7H2,1-6H3/t16-,17+,21+,22-,23?.
What are the key properties of ethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate?
ethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate has a molecular weight of 381.47 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate is sourced from PubChem (CID 15202325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).