ethyl 4-[(1R,2S,6R,7S,8R,12R)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate

C27H26N2O7 — CID 124771331

IUPACethyl 4-[(1R,2S,6R,7S,8R,12R)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6ccc(OC)cc6OC)[C@@H]45)[C@H]3C2=O)cc1
InChIInChI=1S/C27H26N2O7/c1-4-35-27(32)13-5-7-14(8-6-13)29-25(30)20-17-12-18(21(20)26(29)31)24-22(17)23(28-36-24)16-10-9-15(33-2)11-19(16)34-3/h5-11,17-18,20-22,24H,4,12H2,1-3H3/t17-,18-,20-,21-,22-,24+/m1/s1
InChIKeyMARLQCIXXTVJFL-JJKZNBGVSA-N
MW490.51 g/mol
LogP3.06
Rot. Bonds6

About ethyl 4-[(1R,2S,6R,7S,8R,12R)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate

ethyl 4-[(1R,2S,6R,7S,8R,12R)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate (PubChem CID 124771331) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is ethyl 4-[(1R,2S,6R,7S,8R,12R)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1R,2S,6R,7S,8R,12R)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate
PubChem CID124771331
Molecular FormulaC27H26N2O7
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Nameethyl 4-[(1R,2S,6R,7S,8R,12R)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6ccc(OC)cc6OC)[C@@H]45)[C@H]3C2=O)cc1
InChIInChI=1S/C27H26N2O7/c1-4-35-27(32)13-5-7-14(8-6-13)29-25(30)20-17-12-18(21(20)26(29)31)24-22(17)23(28-36-24)16-10-9-15(33-2)11-19(16)34-3/h5-11,17-18,20-22,24H,4,12H2,1-3H3/t17-,18-,20-,21-,22-,24+/m1/s1
InChIKeyMARLQCIXXTVJFL-JJKZNBGVSA-N
XLogP3.06
TPSA103.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[(1R,2S,6R,7S,8R,12R)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate with MolForge

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Related Compounds

(1S,2R,6S,7S,8R,12S)-10-(4-acetylphenyl)-5-(2,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 51666084
(1S,2R,6S,7R,8R,12S)-10-(4-acetylphenyl)-5-(2,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 98072882
[4-[(1S,2R,6R,7S,8R,12S)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 124771522
[4-[(1S,2R,6S,7R,8R,12S)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 98072981
ethyl 4-[(1S,2R,6S,7S,8R,12S)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate
CID 51666098
(1S,2R,6R,7S,8R,12S)-5-(2,4-dimethoxyphenyl)-10-naphthalen-2-yl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124822817
ethyl 4-[(1S,2R,6S,7S,8R,12S)-5-[4-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate
CID 51666104
ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-[4-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate
CID 98072964
ethyl 4-[(1S,2R,6S,7R,8R,12S)-5-(3-nitrophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate
CID 98072961
(1S,2R,6S,7S,8R,12S)-10-(4-acetylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 51666082
[4-[(1S,2R,6R,7S,8R,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 124771587
[4-[(1S,2R,6S,7R,8S,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 98072980

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,2S,6R,7S,8R,12R)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate?
The IUPAC name of ethyl 4-[(1R,2S,6R,7S,8R,12R)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate (CID 124771331) is ethyl 4-[(1R,2S,6R,7S,8R,12R)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate.
What is the SMILES notation for ethyl 4-[(1R,2S,6R,7S,8R,12R)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate?
The canonical SMILES for ethyl 4-[(1R,2S,6R,7S,8R,12R)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6ccc(OC)cc6OC)[C@@H]45)[C@H]3C2=O)cc1.
What is the InChIKey of ethyl 4-[(1R,2S,6R,7S,8R,12R)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate?
The InChIKey is MARLQCIXXTVJFL-JJKZNBGVSA-N. The full InChI is InChI=1S/C27H26N2O7/c1-4-35-27(32)13-5-7-14(8-6-13)29-25(30)20-17-12-18(21(20)26(29)31)24-22(17)23(28-36-24)16-10-9-15(33-2)11-19(16)34-3/h5-11,17-18,20-22,24H,4,12H2,1-3H3/t17-,18-,20-,21-,22-,24+/m1/s1.
What are the key properties of ethyl 4-[(1R,2S,6R,7S,8R,12R)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate?
ethyl 4-[(1R,2S,6R,7S,8R,12R)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate has a molecular weight of 490.51 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1R,2S,6R,7S,8R,12R)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate is sourced from PubChem (CID 124771331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).