[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

C31H26ClNO5 — CID 100808166

IUPAC[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESC[C@H](OC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H](c2ccccc2)C4)c1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H26ClNO5/c1-17(28(34)19-10-12-22(32)13-11-19)38-31(37)20-8-5-9-23(14-20)33-29(35)26-21-15-24(18-6-3-2-4-7-18)25(16-21)27(26)30(33)36/h2-14,17,21,24-27H,15-16H2,1H3/t17-,21+,24-,25+,26-,27-/m0/s1
InChIKeyVTOYMASGFAHHIK-FPPFCWJTSA-N
MW528.00 g/mol
LogP5.70
Rot. Bonds6

About [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (PubChem CID 100808166) has the molecular formula C31H26ClNO5 and a molecular weight of 528.00 g/mol. Its IUPAC name is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
PubChem CID100808166
Molecular FormulaC31H26ClNO5
Molecular Weight528.00 g/mol
Exact Mass527.15
IUPAC Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESC[C@H](OC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H](c2ccccc2)C4)c1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H26ClNO5/c1-17(28(34)19-10-12-22(32)13-11-19)38-31(37)20-8-5-9-23(14-20)33-29(35)26-21-15-24(18-6-3-2-4-7-18)25(16-21)27(26)30(33)36/h2-14,17,21,24-27H,15-16H2,1H3/t17-,21+,24-,25+,26-,27-/m0/s1
InChIKeyVTOYMASGFAHHIK-FPPFCWJTSA-N
XLogP5.70
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.00
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate with MolForge

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Related Compounds

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 100808160
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124769672
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 100808219
[(2S)-1-oxo-1-phenylpropan-2-yl] 4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124715764
[2-(4-chlorophenyl)-2-oxoethyl] 3-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 5108510
N-(4-chlorophenyl)-3-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 124722269
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98127079
[4-[2-[3-[(1S,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 2,4-dichlorobenzoate
CID 99665083
[(2S)-1-oxo-1-phenylpropan-2-yl] 3-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 11898332
[(2S)-1-oxo-1-phenylpropan-2-yl] 3-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 7334481
(1R,2S,6R,7S,8R)-4-(3,5-dichlorophenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68545066
methyl 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98324170

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (CID 100808166) is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.
What is the SMILES notation for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The canonical SMILES for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is C[C@H](OC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H](c2ccccc2)C4)c1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The InChIKey is VTOYMASGFAHHIK-FPPFCWJTSA-N. The full InChI is InChI=1S/C31H26ClNO5/c1-17(28(34)19-10-12-22(32)13-11-19)38-31(37)20-8-5-9-23(14-20)33-29(35)26-21-15-24(18-6-3-2-4-7-18)25(16-21)27(26)30(33)36/h2-14,17,21,24-27H,15-16H2,1H3/t17-,21+,24-,25+,26-,27-/m0/s1.
What are the key properties of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate has a molecular weight of 528.00 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 100808166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).