(1R,2S,4S,5S)-5-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-hydroxy-2-(hydroxymethyl)-4-methylcyclohexane-1-carbonitrile

C20H30N2O5S — CID 99961935

IUPAC(1R,2S,4S,5S)-5-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-hydroxy-2-(hydroxymethyl)-4-methylcyclohexane-1-carbonitrile
SMILESC[C@H]1C[C@@](O)(CO)[C@@H](C#N)C[C@@H]1C(=O)N1[C@H]2C[C@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C20H30N2O5S/c1-12-8-20(25,10-23)14(9-21)6-15(12)17(24)22-16-7-13-4-5-19(16,18(13,2)3)11-28(22,26)27/h12-16,23,25H,4-8,10-11H2,1-3H3/t12-,13+,14+,15-,16-,19-,20+/m0/s1
InChIKeyPZJUMOCCKYXWFG-FPXQEFRJSA-N
MW410.54 g/mol
LogP1.26
Rot. Bonds2

About (1R,2S,4S,5S)-5-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-hydroxy-2-(hydroxymethyl)-4-methylcyclohexane-1-carbonitrile

(1R,2S,4S,5S)-5-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-hydroxy-2-(hydroxymethyl)-4-methylcyclohexane-1-carbonitrile (PubChem CID 99961935) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is (1R,2S,4S,5S)-5-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-hydroxy-2-(hydroxymethyl)-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2S,4S,5S)-5-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-hydroxy-2-(hydroxymethyl)-4-methylcyclohexane-1-carbonitrile
PubChem CID99961935
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Name(1R,2S,4S,5S)-5-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-hydroxy-2-(hydroxymethyl)-4-methylcyclohexane-1-carbonitrile
SMILESC[C@H]1C[C@@](O)(CO)[C@@H](C#N)C[C@@H]1C(=O)N1[C@H]2C[C@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C20H30N2O5S/c1-12-8-20(25,10-23)14(9-21)6-15(12)17(24)22-16-7-13-4-5-19(16,18(13,2)3)11-28(22,26)27/h12-16,23,25H,4-8,10-11H2,1-3H3/t12-,13+,14+,15-,16-,19-,20+/m0/s1
InChIKeyPZJUMOCCKYXWFG-FPXQEFRJSA-N
XLogP1.26
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,4S,5S)-5-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-hydroxy-2-(hydroxymethyl)-4-methylcyclohexane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S)-5-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-hydroxy-2-(hydroxymethyl)-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of (1R,2S,4S,5S)-5-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-hydroxy-2-(hydroxymethyl)-4-methylcyclohexane-1-carbonitrile (CID 99961935) is (1R,2S,4S,5S)-5-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-hydroxy-2-(hydroxymethyl)-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for (1R,2S,4S,5S)-5-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-hydroxy-2-(hydroxymethyl)-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for (1R,2S,4S,5S)-5-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-hydroxy-2-(hydroxymethyl)-4-methylcyclohexane-1-carbonitrile is C[C@H]1C[C@@](O)(CO)[C@@H](C#N)C[C@@H]1C(=O)N1[C@H]2C[C@H]3CC[C@@]2(CS1(=O)=O)C3(C)C.
What is the InChIKey of (1R,2S,4S,5S)-5-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-hydroxy-2-(hydroxymethyl)-4-methylcyclohexane-1-carbonitrile?
The InChIKey is PZJUMOCCKYXWFG-FPXQEFRJSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-12-8-20(25,10-23)14(9-21)6-15(12)17(24)22-16-7-13-4-5-19(16,18(13,2)3)11-28(22,26)27/h12-16,23,25H,4-8,10-11H2,1-3H3/t12-,13+,14+,15-,16-,19-,20+/m0/s1.
What are the key properties of (1R,2S,4S,5S)-5-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-hydroxy-2-(hydroxymethyl)-4-methylcyclohexane-1-carbonitrile?
(1R,2S,4S,5S)-5-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-hydroxy-2-(hydroxymethyl)-4-methylcyclohexane-1-carbonitrile has a molecular weight of 410.54 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S)-5-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-hydroxy-2-(hydroxymethyl)-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 99961935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).