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

C22H19ClN2O4 — CID 122225285

IUPACmethyl (1R,2S,6R,7S)-7-(3-chlorophenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate
SMILESCOC(=O)[C@]12CC[C@](c3cccc(Cl)c3)(N1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C22H19ClN2O4/c1-29-20(28)22-11-10-21(24-22,13-6-5-7-14(23)12-13)16-17(22)19(27)25(18(16)26)15-8-3-2-4-9-15/h2-9,12,16-17,24H,10-11H2,1H3/t16-,17+,21+,22+/m0/s1
InChIKeyPXPHKLNUCPAANU-LFWOZUSOSA-N
MW410.86 g/mol
LogP2.65
Rot. Bonds3

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

methyl (1R,2S,6R,7S)-7-(3-chlorophenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate (PubChem CID 122225285) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is methyl (1R,2S,6R,7S)-7-(3-chlorophenyl)-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-(3-chlorophenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate
PubChem CID122225285
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Namemethyl (1R,2S,6R,7S)-7-(3-chlorophenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate
SMILESCOC(=O)[C@]12CC[C@](c3cccc(Cl)c3)(N1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C22H19ClN2O4/c1-29-20(28)22-11-10-21(24-22,13-6-5-7-14(23)12-13)16-17(22)19(27)25(18(16)26)15-8-3-2-4-9-15/h2-9,12,16-17,24H,10-11H2,1H3/t16-,17+,21+,22+/m0/s1
InChIKeyPXPHKLNUCPAANU-LFWOZUSOSA-N
XLogP2.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 52.65
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-(3-chlorophenyl)-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
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
methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 126198205
methyl (3R,3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 139255988
3-(3-chlorophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 3713625
methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 126195682
methyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765458
methyl (1R,3aS,6aR)-3,3-bis(3-chlorophenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 1282756
methyl (1R,3S,3aS,6aS)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7402097
methyl (1S,2R,6S,7R)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 101099996
methyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217529
methyl (1S,2R,6R,7R)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate
CID 10336483

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,6R,7S)-7-(3-chlorophenyl)-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-(3-chlorophenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate (CID 122225285) is methyl (1R,2S,6R,7S)-7-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate is COC(=O)[C@]12CC[C@](c3cccc(Cl)c3)(N1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of methyl (1R,2S,6R,7S)-7-(3-chlorophenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate?
The InChIKey is PXPHKLNUCPAANU-LFWOZUSOSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c1-29-20(28)22-11-10-21(24-22,13-6-5-7-14(23)12-13)16-17(22)19(27)25(18(16)26)15-8-3-2-4-9-15/h2-9,12,16-17,24H,10-11H2,1H3/t16-,17+,21+,22+/m0/s1.
What are the key properties of methyl (1R,2S,6R,7S)-7-(3-chlorophenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate?
methyl (1R,2S,6R,7S)-7-(3-chlorophenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate has a molecular weight of 410.86 g/mol, XLogP of 2.65, 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-(3-chlorophenyl)-3,5-dioxo-4-phenyl-4,10-diazatricyclo[5.2.1.02,6]decane-1-carboxylate is sourced from PubChem (CID 122225285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).