[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropyl]methanone

C36H37N3O3S — CID 11157633

IUPAC[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropyl]methanone
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@H]1C[C@@H]1c1cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn1)[C@@H]3C2
InChIInChI=1S/C36H37N3O3S/c1-34(2)28-18-19-35(34)23-43(41,42)39(32(35)20-28)33(40)30-21-29(30)31-22-38(24-37-31)36(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,22,24,28-30,32H,18-21,23H2,1-2H3/t28-,29+,30+,32-,35-/m1/s1
InChIKeyUSUAXIYUQGKVCY-MGXGTVKTSA-N
MW591.78 g/mol
LogP6.19
Rot. Bonds6

About [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropyl]methanone

[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropyl]methanone (PubChem CID 11157633) has the molecular formula C36H37N3O3S and a molecular weight of 591.78 g/mol. Its IUPAC name is [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropyl]methanone.

Molecular Properties

Compound Name[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropyl]methanone
PubChem CID11157633
Molecular FormulaC36H37N3O3S
Molecular Weight591.78 g/mol
Exact Mass591.26
IUPAC Name[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropyl]methanone
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@H]1C[C@@H]1c1cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn1)[C@@H]3C2
InChIInChI=1S/C36H37N3O3S/c1-34(2)28-18-19-35(34)23-43(41,42)39(32(35)20-28)33(40)30-21-29(30)31-22-38(24-37-31)36(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,22,24,28-30,32H,18-21,23H2,1-2H3/t28-,29+,30+,32-,35-/m1/s1
InChIKeyUSUAXIYUQGKVCY-MGXGTVKTSA-N
XLogP6.19
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.78
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropyl]methanone?
The IUPAC name of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropyl]methanone (CID 11157633) is [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropyl]methanone.
What is the SMILES notation for [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropyl]methanone?
The canonical SMILES for [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropyl]methanone is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@H]1C[C@@H]1c1cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn1)[C@@H]3C2.
What is the InChIKey of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropyl]methanone?
The InChIKey is USUAXIYUQGKVCY-MGXGTVKTSA-N. The full InChI is InChI=1S/C36H37N3O3S/c1-34(2)28-18-19-35(34)23-43(41,42)39(32(35)20-28)33(40)30-21-29(30)31-22-38(24-37-31)36(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,22,24,28-30,32H,18-21,23H2,1-2H3/t28-,29+,30+,32-,35-/m1/s1.
What are the key properties of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropyl]methanone?
[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropyl]methanone has a molecular weight of 591.78 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropyl]methanone is sourced from PubChem (CID 11157633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).