(1S,2S,6R,7R)-4-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]decane

C16H22N2O2S — CID 56876883

IUPAC(1S,2S,6R,7R)-4-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]decane
SMILESCS(=O)(=O)Cc1ccc(N2C[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2)nc1
InChIInChI=1S/C16H22N2O2S/c1-21(19,20)10-11-2-5-16(17-7-11)18-8-14-12-3-4-13(6-12)15(14)9-18/h2,5,7,12-15H,3-4,6,8-10H2,1H3/t12-,13+,14-,15+
InChIKeyBRBZVVKRRNQGDU-NMWPEEMBSA-N
MW306.43 g/mol
LogP2.11
Rot. Bonds3

About (1S,2S,6R,7R)-4-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]decane

(1S,2S,6R,7R)-4-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]decane (PubChem CID 56876883) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]decane
PubChem CID56876883
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name(1S,2S,6R,7R)-4-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]decane
SMILESCS(=O)(=O)Cc1ccc(N2C[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2)nc1
InChIInChI=1S/C16H22N2O2S/c1-21(19,20)10-11-2-5-16(17-7-11)18-8-14-12-3-4-13(6-12)15(14)9-18/h2,5,7,12-15H,3-4,6,8-10H2,1H3/t12-,13+,14-,15+
InChIKeyBRBZVVKRRNQGDU-NMWPEEMBSA-N
XLogP2.11
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]decane?
The IUPAC name of (1S,2S,6R,7R)-4-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]decane (CID 56876883) is (1S,2S,6R,7R)-4-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (1S,2S,6R,7R)-4-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1S,2S,6R,7R)-4-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]decane is CS(=O)(=O)Cc1ccc(N2C[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2)nc1.
What is the InChIKey of (1S,2S,6R,7R)-4-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]decane?
The InChIKey is BRBZVVKRRNQGDU-NMWPEEMBSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-21(19,20)10-11-2-5-16(17-7-11)18-8-14-12-3-4-13(6-12)15(14)9-18/h2,5,7,12-15H,3-4,6,8-10H2,1H3/t12-,13+,14-,15+.
What are the key properties of (1S,2S,6R,7R)-4-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]decane?
(1S,2S,6R,7R)-4-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]decane has a molecular weight of 306.43 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-4-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 56876883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).