methyl (1S,3R,6S,9R)-9-(1-benzylindol-3-yl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate

C26H26N2O5 — CID 129440638

IUPACmethyl (1S,3R,6S,9R)-9-(1-benzylindol-3-yl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate
SMILESCOC(=O)[C@]12O[C@]13C[C@H](c1cn(Cc4ccccc4)c4ccccc14)N(C)C[C@]3(C)OC2=O
InChIInChI=1S/C26H26N2O5/c1-24-16-27(2)21(13-25(24)26(33-25,22(29)31-3)23(30)32-24)19-15-28(14-17-9-5-4-6-10-17)20-12-8-7-11-18(19)20/h4-12,15,21H,13-14,16H2,1-3H3/t21-,24+,25+,26-/m1/s1
InChIKeyUQNWCSVKAOWFCG-CBRSEMLDSA-N
MW446.50 g/mol
LogP3.06
Rot. Bonds4

About methyl (1S,3R,6S,9R)-9-(1-benzylindol-3-yl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate

methyl (1S,3R,6S,9R)-9-(1-benzylindol-3-yl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate (PubChem CID 129440638) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is methyl (1S,3R,6S,9R)-9-(1-benzylindol-3-yl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,6S,9R)-9-(1-benzylindol-3-yl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate
PubChem CID129440638
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Namemethyl (1S,3R,6S,9R)-9-(1-benzylindol-3-yl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate
SMILESCOC(=O)[C@]12O[C@]13C[C@H](c1cn(Cc4ccccc4)c4ccccc14)N(C)C[C@]3(C)OC2=O
InChIInChI=1S/C26H26N2O5/c1-24-16-27(2)21(13-25(24)26(33-25,22(29)31-3)23(30)32-24)19-15-28(14-17-9-5-4-6-10-17)20-12-8-7-11-18(19)20/h4-12,15,21H,13-14,16H2,1-3H3/t21-,24+,25+,26-/m1/s1
InChIKeyUQNWCSVKAOWFCG-CBRSEMLDSA-N
XLogP3.06
TPSA73.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,6S,9R)-9-(1-benzylindol-3-yl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate with MolForge

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Related Compounds

methyl (1S,3R,6R,9R)-8-benzyl-6-methyl-4-oxo-9-phenyl-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate
CID 100906380
methyl (1S,3S,6R,9R)-9-(2,4-dimethylphenyl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate
CID 98155491
methyl (1S,3R,6S,9S)-9-(1,3-benzodioxol-5-ylmethyl)-8-benzyl-6-methyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate
CID 129431446
1-benzyl-N-[(4-methoxy-1-methylcyclohexyl)methyl]-4-oxoquinoline-3-carboxamide
CID 155949410
(2S,3R,4S,5R)-2-(1-benzylindol-3-yl)oxane-3,4,5-triol
CID 70694930
(3S)-3-(1-benzylindol-3-yl)-1-methylpyrrolidine-2,5-dione
CID 2219919
2-O-tert-butyl 4-O-methyl 5-(1-benzylindol-3-yl)pyrrolidine-2,4-dicarboxylate
CID 162416186
1-benzyl-3-(1-methylpyrrolidin-2-yl)indole;cyclohexylsulfamic acid
CID 138398495
methyl 2-amino-3-(1-benzylindol-3-yl)propanoate
CID 14659443
diethyl (1S,2R,3R,4S)-2-(1-benzylindol-3-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 27058155
methyl 2-[5-[(1-benzylindol-3-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 1021142
ethyl 2-[4-(1-benzylindol-3-yl)-2-oxopyrrolidin-1-yl]acetate
CID 134811783

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,6S,9R)-9-(1-benzylindol-3-yl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate?
The IUPAC name of methyl (1S,3R,6S,9R)-9-(1-benzylindol-3-yl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate (CID 129440638) is methyl (1S,3R,6S,9R)-9-(1-benzylindol-3-yl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,6S,9R)-9-(1-benzylindol-3-yl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate?
The canonical SMILES for methyl (1S,3R,6S,9R)-9-(1-benzylindol-3-yl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate is COC(=O)[C@]12O[C@]13C[C@H](c1cn(Cc4ccccc4)c4ccccc14)N(C)C[C@]3(C)OC2=O.
What is the InChIKey of methyl (1S,3R,6S,9R)-9-(1-benzylindol-3-yl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate?
The InChIKey is UQNWCSVKAOWFCG-CBRSEMLDSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-24-16-27(2)21(13-25(24)26(33-25,22(29)31-3)23(30)32-24)19-15-28(14-17-9-5-4-6-10-17)20-12-8-7-11-18(19)20/h4-12,15,21H,13-14,16H2,1-3H3/t21-,24+,25+,26-/m1/s1.
What are the key properties of methyl (1S,3R,6S,9R)-9-(1-benzylindol-3-yl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate?
methyl (1S,3R,6S,9R)-9-(1-benzylindol-3-yl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,6S,9R)-9-(1-benzylindol-3-yl)-6,8-dimethyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate is sourced from PubChem (CID 129440638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).