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

C36H37N3O3S — CID 5257633

IUPAC(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(1-tritylimidazol-4-yl)cyclopropyl]methanone
SMILESCC1(C)C2CCC13CS(=O)(=O)N(C(=O)C1CC1c1cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn1)C3C2
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
InChIKeyUSUAXIYUQGKVCY-UHFFFAOYSA-N
MW591.78 g/mol
LogP6.19
Rot. Bonds6

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

(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(1-tritylimidazol-4-yl)cyclopropyl]methanone (PubChem CID 5257633) has the molecular formula C36H37N3O3S and a molecular weight of 591.78 g/mol. Its IUPAC name is (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(1-tritylimidazol-4-yl)cyclopropyl]methanone.

Molecular Properties

Compound Name(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(1-tritylimidazol-4-yl)cyclopropyl]methanone
PubChem CID5257633
Molecular FormulaC36H37N3O3S
Molecular Weight591.78 g/mol
Exact Mass591.26
IUPAC Name(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(1-tritylimidazol-4-yl)cyclopropyl]methanone
SMILESCC1(C)C2CCC13CS(=O)(=O)N(C(=O)C1CC1c1cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn1)C3C2
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
InChIKeyUSUAXIYUQGKVCY-UHFFFAOYSA-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 (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(1-tritylimidazol-4-yl)cyclopropyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(1-tritylimidazol-4-yl)cyclopropyl]methanone?
The IUPAC name of (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(1-tritylimidazol-4-yl)cyclopropyl]methanone (CID 5257633) is (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(1-tritylimidazol-4-yl)cyclopropyl]methanone.
What is the SMILES notation for (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(1-tritylimidazol-4-yl)cyclopropyl]methanone?
The canonical SMILES for (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(1-tritylimidazol-4-yl)cyclopropyl]methanone is CC1(C)C2CCC13CS(=O)(=O)N(C(=O)C1CC1c1cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn1)C3C2.
What is the InChIKey of (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(1-tritylimidazol-4-yl)cyclopropyl]methanone?
The InChIKey is USUAXIYUQGKVCY-UHFFFAOYSA-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.
What are the key properties of (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(1-tritylimidazol-4-yl)cyclopropyl]methanone?
(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[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 (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[2-(1-tritylimidazol-4-yl)cyclopropyl]methanone is sourced from PubChem (CID 5257633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).