1-(2,4-dimethylphenyl)-2-[[(1R,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone

C21H25N3OS — CID 22489851

IUPAC1-(2,4-dimethylphenyl)-2-[[(1R,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc3c(n2)[C@]2(C)CC[C@@H]3C2(C)C)c(C)c1
InChIInChI=1S/C21H25N3OS/c1-12-6-7-14(13(2)10-12)16(25)11-26-19-22-18-17(23-24-19)15-8-9-21(18,5)20(15,3)4/h6-7,10,15H,8-9,11H2,1-5H3/t15-,21-/m0/s1
InChIKeyUYWAQGHNJDHIGC-BTYIYWSLSA-N
MW367.52 g/mol
LogP4.64
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-2-[[(1R,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone

1-(2,4-dimethylphenyl)-2-[[(1R,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone (PubChem CID 22489851) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-[[(1R,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-2-[[(1R,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone
PubChem CID22489851
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name1-(2,4-dimethylphenyl)-2-[[(1R,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc3c(n2)[C@]2(C)CC[C@@H]3C2(C)C)c(C)c1
InChIInChI=1S/C21H25N3OS/c1-12-6-7-14(13(2)10-12)16(25)11-26-19-22-18-17(23-24-19)15-8-9-21(18,5)20(15,3)4/h6-7,10,15H,8-9,11H2,1-5H3/t15-,21-/m0/s1
InChIKeyUYWAQGHNJDHIGC-BTYIYWSLSA-N
XLogP4.64
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2,4-dimethylphenyl)-2-[[(1R,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-[[(1R,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dimethylphenyl)-2-[[(1R,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone (CID 22489851) is 1-(2,4-dimethylphenyl)-2-[[(1R,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-[[(1R,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dimethylphenyl)-2-[[(1R,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone is Cc1ccc(C(=O)CSc2nnc3c(n2)[C@]2(C)CC[C@@H]3C2(C)C)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-2-[[(1R,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone?
The InChIKey is UYWAQGHNJDHIGC-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-12-6-7-14(13(2)10-12)16(25)11-26-19-22-18-17(23-24-19)15-8-9-21(18,5)20(15,3)4/h6-7,10,15H,8-9,11H2,1-5H3/t15-,21-/m0/s1.
What are the key properties of 1-(2,4-dimethylphenyl)-2-[[(1R,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone?
1-(2,4-dimethylphenyl)-2-[[(1R,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone has a molecular weight of 367.52 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-2-[[(1R,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone is sourced from PubChem (CID 22489851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).