(1R,5S,7R)-4-[(2,6-dimethyl-3-pyridinyl)methyl]-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide

C18H26N2O2S — CID 99837390

IUPAC(1R,5S,7R)-4-[(2,6-dimethyl-3-pyridinyl)methyl]-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide
SMILESCc1ccc(CN2[C@H]3C[C@H]4CC[C@@]3(CS2(=O)=O)C4(C)C)c(C)n1
InChIInChI=1S/C18H26N2O2S/c1-12-5-6-14(13(2)19-12)10-20-16-9-15-7-8-18(16,17(15,3)4)11-23(20,21)22/h5-6,15-16H,7-11H2,1-4H3/t15-,16+,18+/m1/s1
InChIKeyOXNIVBYATUZWTR-RYRKJORJSA-N
MW334.49 g/mol
LogP3.04
Rot. Bonds2

About (1R,5S,7R)-4-[(2,6-dimethyl-3-pyridinyl)methyl]-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide

(1R,5S,7R)-4-[(2,6-dimethyl-3-pyridinyl)methyl]-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide (PubChem CID 99837390) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is (1R,5S,7R)-4-[(2,6-dimethyl-3-pyridinyl)methyl]-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide.

Molecular Properties

Compound Name(1R,5S,7R)-4-[(2,6-dimethyl-3-pyridinyl)methyl]-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide
PubChem CID99837390
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name(1R,5S,7R)-4-[(2,6-dimethyl-3-pyridinyl)methyl]-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide
SMILESCc1ccc(CN2[C@H]3C[C@H]4CC[C@@]3(CS2(=O)=O)C4(C)C)c(C)n1
InChIInChI=1S/C18H26N2O2S/c1-12-5-6-14(13(2)19-12)10-20-16-9-15-7-8-18(16,17(15,3)4)11-23(20,21)22/h5-6,15-16H,7-11H2,1-4H3/t15-,16+,18+/m1/s1
InChIKeyOXNIVBYATUZWTR-RYRKJORJSA-N
XLogP3.04
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R)-4-[(2,6-dimethyl-3-pyridinyl)methyl]-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide?
The IUPAC name of (1R,5S,7R)-4-[(2,6-dimethyl-3-pyridinyl)methyl]-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide (CID 99837390) is (1R,5S,7R)-4-[(2,6-dimethyl-3-pyridinyl)methyl]-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide.
What is the SMILES notation for (1R,5S,7R)-4-[(2,6-dimethyl-3-pyridinyl)methyl]-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide?
The canonical SMILES for (1R,5S,7R)-4-[(2,6-dimethyl-3-pyridinyl)methyl]-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide is Cc1ccc(CN2[C@H]3C[C@H]4CC[C@@]3(CS2(=O)=O)C4(C)C)c(C)n1.
What is the InChIKey of (1R,5S,7R)-4-[(2,6-dimethyl-3-pyridinyl)methyl]-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide?
The InChIKey is OXNIVBYATUZWTR-RYRKJORJSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-12-5-6-14(13(2)19-12)10-20-16-9-15-7-8-18(16,17(15,3)4)11-23(20,21)22/h5-6,15-16H,7-11H2,1-4H3/t15-,16+,18+/m1/s1.
What are the key properties of (1R,5S,7R)-4-[(2,6-dimethyl-3-pyridinyl)methyl]-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide?
(1R,5S,7R)-4-[(2,6-dimethyl-3-pyridinyl)methyl]-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide has a molecular weight of 334.49 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R)-4-[(2,6-dimethyl-3-pyridinyl)methyl]-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide is sourced from PubChem (CID 99837390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).