tert-butyl (1S,2R,6S,7R)-7-(4-methoxyphenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate

C26H28N2O5 — CID 122386669

IUPACtert-butyl (1S,2R,6S,7R)-7-(4-methoxyphenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate
SMILESCOc1ccc([C@]23CC[C@](C(=O)OC(C)(C)C)(N2)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C26H28N2O5/c1-24(2,3)33-23(31)26-15-14-25(27-26,16-10-12-18(32-4)13-11-16)19-20(26)22(30)28(21(19)29)17-8-6-5-7-9-17/h5-13,19-20,27H,14-15H2,1-4H3/t19-,20+,25+,26+/m1/s1
InChIKeyLHEVKFUILUSQIH-RWVXUKFWSA-N
MW448.52 g/mol
LogP3.17
Rot. Bonds4

About tert-butyl (1S,2R,6S,7R)-7-(4-methoxyphenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate

tert-butyl (1S,2R,6S,7R)-7-(4-methoxyphenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate (PubChem CID 122386669) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is tert-butyl (1S,2R,6S,7R)-7-(4-methoxyphenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,6S,7R)-7-(4-methoxyphenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate
PubChem CID122386669
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Nametert-butyl (1S,2R,6S,7R)-7-(4-methoxyphenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate
SMILESCOc1ccc([C@]23CC[C@](C(=O)OC(C)(C)C)(N2)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C26H28N2O5/c1-24(2,3)33-23(31)26-15-14-25(27-26,16-10-12-18(32-4)13-11-16)19-20(26)22(30)28(21(19)29)17-8-6-5-7-9-17/h5-13,19-20,27H,14-15H2,1-4H3/t19-,20+,25+,26+/m1/s1
InChIKeyLHEVKFUILUSQIH-RWVXUKFWSA-N
XLogP3.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,2R,6S,7R)-7-(4-methoxyphenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate with MolForge

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Related Compounds

methyl (1R,2S,6R,7S)-7-(4-tert-butylphenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate
CID 122225290
methyl (1R,2S,6R,7S)-7-(3-chlorophenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate
CID 122225285
methyl (1R,3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 100911214
tert-butyl (3S)-1-(4-methoxyphenyl)-5-methylidene-2-oxo-3-phenylpiperidine-3-carboxylate
CID 25228547
tert-butyl (2R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 54750460
tert-butyl N-[[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate
CID 92542330
methyl (1R,3S,3aS,6aR)-3-benzyl-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 1475959
(1S,2S,6R,7S,8S,9S)-8,9-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98152404
N-[(2R,6S,8R,12S)-14-(4-methoxyphenyl)-7-methyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
CID 101450604
(1R,2R,6R,7R)-4-(4-chlorophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 100887064
(1R,2R,6S,7S)-4-(4-chlorophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 100811527
methyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217529

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,6S,7R)-7-(4-methoxyphenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate?
The IUPAC name of tert-butyl (1S,2R,6S,7R)-7-(4-methoxyphenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate (CID 122386669) is tert-butyl (1S,2R,6S,7R)-7-(4-methoxyphenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,6S,7R)-7-(4-methoxyphenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,6S,7R)-7-(4-methoxyphenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate is COc1ccc([C@]23CC[C@](C(=O)OC(C)(C)C)(N2)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1.
What is the InChIKey of tert-butyl (1S,2R,6S,7R)-7-(4-methoxyphenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate?
The InChIKey is LHEVKFUILUSQIH-RWVXUKFWSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-24(2,3)33-23(31)26-15-14-25(27-26,16-10-12-18(32-4)13-11-16)19-20(26)22(30)28(21(19)29)17-8-6-5-7-9-17/h5-13,19-20,27H,14-15H2,1-4H3/t19-,20+,25+,26+/m1/s1.
What are the key properties of tert-butyl (1S,2R,6S,7R)-7-(4-methoxyphenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate?
tert-butyl (1S,2R,6S,7R)-7-(4-methoxyphenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,6S,7R)-7-(4-methoxyphenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate is sourced from PubChem (CID 122386669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).