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

C26H28N2O4 — CID 122225290

IUPACmethyl (1R,2S,6R,7S)-7-(4-tert-butylphenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate
SMILESCOC(=O)[C@]12CC[C@](c3ccc(C(C)(C)C)cc3)(N1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C26H28N2O4/c1-24(2,3)16-10-12-17(13-11-16)25-14-15-26(27-25,23(31)32-4)20-19(25)21(29)28(22(20)30)18-8-6-5-7-9-18/h5-13,19-20,27H,14-15H2,1-4H3/t19-,20+,25+,26+/m0/s1
InChIKeyQPBBKUDGMSRHEB-BLNVZXSVSA-N
MW432.52 g/mol
LogP3.29
Rot. Bonds3

About 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

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 (PubChem CID 122225290) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (1R,2S,6R,7S)-7-(4-tert-butylphenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate
PubChem CID122225290
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Namemethyl (1R,2S,6R,7S)-7-(4-tert-butylphenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate
SMILESCOC(=O)[C@]12CC[C@](c3ccc(C(C)(C)C)cc3)(N1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C26H28N2O4/c1-24(2,3)16-10-12-17(13-11-16)25-14-15-26(27-25,23(31)32-4)20-19(25)21(29)28(22(20)30)18-8-6-5-7-9-18/h5-13,19-20,27H,14-15H2,1-4H3/t19-,20+,25+,26+/m0/s1
InChIKeyQPBBKUDGMSRHEB-BLNVZXSVSA-N
XLogP3.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]12CC[C@](c3ccc(C(C)(C)C)cc3)(N1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is QPBBKUDGMSRHEB-BLNVZXSVSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-24(2,3)16-10-12-17(13-11-16)25-14-15-26(27-25,23(31)32-4)20-19(25)21(29)28(22(20)30)18-8-6-5-7-9-18/h5-13,19-20,27H,14-15H2,1-4H3/t19-,20+,25+,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 432.52 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122225290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).