3-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile

C17H23N3O3S — CID 135116859

IUPAC3-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile
SMILESCN1CCC[C@]2(CO)CCN(S(=O)(=O)c3cccc(C#N)c3)C[C@@H]12
InChIInChI=1S/C17H23N3O3S/c1-19-8-3-6-17(13-21)7-9-20(12-16(17)19)24(22,23)15-5-2-4-14(10-15)11-18/h2,4-5,10,16,21H,3,6-9,12-13H2,1H3/t16-,17-/m1/s1
InChIKeyLKGIYJILWBBWBN-IAGOWNOFSA-N
MW349.46 g/mol
LogP1.03
Rot. Bonds3

About 3-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile

3-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile (PubChem CID 135116859) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile
PubChem CID135116859
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name3-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile
SMILESCN1CCC[C@]2(CO)CCN(S(=O)(=O)c3cccc(C#N)c3)C[C@@H]12
InChIInChI=1S/C17H23N3O3S/c1-19-8-3-6-17(13-21)7-9-20(12-16(17)19)24(22,23)15-5-2-4-14(10-15)11-18/h2,4-5,10,16,21H,3,6-9,12-13H2,1H3/t16-,17-/m1/s1
InChIKeyLKGIYJILWBBWBN-IAGOWNOFSA-N
XLogP1.03
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile?
The IUPAC name of 3-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile (CID 135116859) is 3-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 3-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile?
The canonical SMILES for 3-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile is CN1CCC[C@]2(CO)CCN(S(=O)(=O)c3cccc(C#N)c3)C[C@@H]12.
What is the InChIKey of 3-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile?
The InChIKey is LKGIYJILWBBWBN-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-19-8-3-6-17(13-21)7-9-20(12-16(17)19)24(22,23)15-5-2-4-14(10-15)11-18/h2,4-5,10,16,21H,3,6-9,12-13H2,1H3/t16-,17-/m1/s1.
What are the key properties of 3-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile?
3-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile has a molecular weight of 349.46 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 135116859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).