[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpiperidin-3-yl)methanone

C22H32N2O4S — CID 58497662

IUPAC[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
SMILESCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C22H32N2O4S/c1-21(2)19-13-16-17(8-5-9-18(16)25)22(21,3)10-12-24(19)20(26)15-7-6-11-23(14-15)29(4,27)28/h5,8-9,15,19,25H,6-7,10-14H2,1-4H3/t15?,19-,22+/m1/s1
InChIKeyKLSNYAQBHQRFLB-IBWUSFKPSA-N
MW420.58 g/mol
LogP2.50
Rot. Bonds2

About [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpiperidin-3-yl)methanone

[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpiperidin-3-yl)methanone (PubChem CID 58497662) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpiperidin-3-yl)methanone.

Molecular Properties

Compound Name[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
PubChem CID58497662
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC Name[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
SMILESCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C22H32N2O4S/c1-21(2)19-13-16-17(8-5-9-18(16)25)22(21,3)10-12-24(19)20(26)15-7-6-11-23(14-15)29(4,27)28/h5,8-9,15,19,25H,6-7,10-14H2,1-4H3/t15?,19-,22+/m1/s1
InChIKeyKLSNYAQBHQRFLB-IBWUSFKPSA-N
XLogP2.50
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpiperidin-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpiperidin-3-yl)methanone?
The IUPAC name of [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpiperidin-3-yl)methanone (CID 58497662) is [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpiperidin-3-yl)methanone.
What is the SMILES notation for [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpiperidin-3-yl)methanone?
The canonical SMILES for [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpiperidin-3-yl)methanone is CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpiperidin-3-yl)methanone?
The InChIKey is KLSNYAQBHQRFLB-IBWUSFKPSA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-21(2)19-13-16-17(8-5-9-18(16)25)22(21,3)10-12-24(19)20(26)15-7-6-11-23(14-15)29(4,27)28/h5,8-9,15,19,25H,6-7,10-14H2,1-4H3/t15?,19-,22+/m1/s1.
What are the key properties of [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpiperidin-3-yl)methanone?
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpiperidin-3-yl)methanone has a molecular weight of 420.58 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpiperidin-3-yl)methanone is sourced from PubChem (CID 58497662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).