ethyl (1S,3R,5S,6R,8R)-10-benzyl-5-[(3-methoxyphenyl)methyl]-3-methyl-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate

C28H33NO5 — CID 11826697

IUPACethyl (1S,3R,5S,6R,8R)-10-benzyl-5-[(3-methoxyphenyl)methyl]-3-methyl-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate
SMILESCCOC(=O)[C@]12C[C@@H]3[C@H](Cc4cccc(OC)c4)C[C@@H](C)C[C@@]3(O1)N(Cc1ccccc1)C2=O
InChIInChI=1S/C28H33NO5/c1-4-33-26(31)27-17-24-22(14-21-11-8-12-23(15-21)32-3)13-19(2)16-28(24,34-27)29(25(27)30)18-20-9-6-5-7-10-20/h5-12,15,19,22,24H,4,13-14,16-18H2,1-3H3/t19-,22+,24-,27-,28+/m1/s1
InChIKeyNIFLRCJLMRDKHB-ZIIWFXOUSA-N
MW463.57 g/mol
LogP4.36
Rot. Bonds7

About ethyl (1S,3R,5S,6R,8R)-10-benzyl-5-[(3-methoxyphenyl)methyl]-3-methyl-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate

ethyl (1S,3R,5S,6R,8R)-10-benzyl-5-[(3-methoxyphenyl)methyl]-3-methyl-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate (PubChem CID 11826697) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is ethyl (1S,3R,5S,6R,8R)-10-benzyl-5-[(3-methoxyphenyl)methyl]-3-methyl-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,5S,6R,8R)-10-benzyl-5-[(3-methoxyphenyl)methyl]-3-methyl-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate
PubChem CID11826697
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Nameethyl (1S,3R,5S,6R,8R)-10-benzyl-5-[(3-methoxyphenyl)methyl]-3-methyl-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate
SMILESCCOC(=O)[C@]12C[C@@H]3[C@H](Cc4cccc(OC)c4)C[C@@H](C)C[C@@]3(O1)N(Cc1ccccc1)C2=O
InChIInChI=1S/C28H33NO5/c1-4-33-26(31)27-17-24-22(14-21-11-8-12-23(15-21)32-3)13-19(2)16-28(24,34-27)29(25(27)30)18-20-9-6-5-7-10-20/h5-12,15,19,22,24H,4,13-14,16-18H2,1-3H3/t19-,22+,24-,27-,28+/m1/s1
InChIKeyNIFLRCJLMRDKHB-ZIIWFXOUSA-N
XLogP4.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1S,3R,5S,6R,8R)-10-benzyl-5-[(3-methoxyphenyl)methyl]-3-methyl-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate with MolForge

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Related Compounds

ethyl (1S,3R,5R,6R,8S,9S)-10-benzyl-9-hydroxy-5-[(3-methoxyphenyl)methyl]-3-trimethylsilyl-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate
CID 129431414
ethyl (1R,9S,10R,16R)-14-benzyl-5-methoxy-16-methyl-13-oxo-12-phenoxycarbothioyloxy-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate
CID 10531624
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CID 174756675
ethyl 1,2-dibenzyl-5-methoxy-3-oxoindole-2-carboxylate
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[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,5S,6R,8R)-10-benzyl-5-[(3-methoxyphenyl)methyl]-3-methyl-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate?
The IUPAC name of ethyl (1S,3R,5S,6R,8R)-10-benzyl-5-[(3-methoxyphenyl)methyl]-3-methyl-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate (CID 11826697) is ethyl (1S,3R,5S,6R,8R)-10-benzyl-5-[(3-methoxyphenyl)methyl]-3-methyl-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate.
What is the SMILES notation for ethyl (1S,3R,5S,6R,8R)-10-benzyl-5-[(3-methoxyphenyl)methyl]-3-methyl-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate?
The canonical SMILES for ethyl (1S,3R,5S,6R,8R)-10-benzyl-5-[(3-methoxyphenyl)methyl]-3-methyl-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate is CCOC(=O)[C@]12C[C@@H]3[C@H](Cc4cccc(OC)c4)C[C@@H](C)C[C@@]3(O1)N(Cc1ccccc1)C2=O.
What is the InChIKey of ethyl (1S,3R,5S,6R,8R)-10-benzyl-5-[(3-methoxyphenyl)methyl]-3-methyl-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate?
The InChIKey is NIFLRCJLMRDKHB-ZIIWFXOUSA-N. The full InChI is InChI=1S/C28H33NO5/c1-4-33-26(31)27-17-24-22(14-21-11-8-12-23(15-21)32-3)13-19(2)16-28(24,34-27)29(25(27)30)18-20-9-6-5-7-10-20/h5-12,15,19,22,24H,4,13-14,16-18H2,1-3H3/t19-,22+,24-,27-,28+/m1/s1.
What are the key properties of ethyl (1S,3R,5S,6R,8R)-10-benzyl-5-[(3-methoxyphenyl)methyl]-3-methyl-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate?
ethyl (1S,3R,5S,6R,8R)-10-benzyl-5-[(3-methoxyphenyl)methyl]-3-methyl-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate has a molecular weight of 463.57 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R,5S,6R,8R)-10-benzyl-5-[(3-methoxyphenyl)methyl]-3-methyl-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate is sourced from PubChem (CID 11826697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).