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

C17H23N3O3S — CID 135089015

IUPAC4-[[(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)c3ccc(C#N)cc3)C[C@@H]12
InChIInChI=1S/C17H23N3O3S/c1-19-9-2-7-17(13-21)8-10-20(12-16(17)19)24(22,23)15-5-3-14(11-18)4-6-15/h3-6,16,21H,2,7-10,12-13H2,1H3/t16-,17-/m1/s1
InChIKeyYEVLIZPNZVVGOB-IAGOWNOFSA-N
MW349.46 g/mol
LogP1.03
Rot. Bonds3

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

4-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile (PubChem CID 135089015) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 4-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile
PubChem CID135089015
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name4-[[(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)c3ccc(C#N)cc3)C[C@@H]12
InChIInChI=1S/C17H23N3O3S/c1-19-9-2-7-17(13-21)8-10-20(12-16(17)19)24(22,23)15-5-3-14(11-18)4-6-15/h3-6,16,21H,2,7-10,12-13H2,1H3/t16-,17-/m1/s1
InChIKeyYEVLIZPNZVVGOB-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 4-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile with MolForge

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Related Compounds

3-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile
CID 135116859
[(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135100894
[(4aS,8aS)-1-methyl-7-thiophen-2-ylsulfonyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135103421
[(4aS,8aS)-7-(5-chlorothiophen-2-yl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135120506
[(4aS,8aS)-7-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135095158
4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63619441
4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 81102847
4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile
CID 43394264
4-(2-methylmorpholin-4-yl)sulfonylbenzonitrile
CID 24692962
4-(3-methylpiperazin-1-yl)sulfonylbenzonitrile
CID 65449200
4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 67348810
4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 62536756

Frequently Asked Questions

What is the IUPAC name of 4-[[(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 4-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile (CID 135089015) is 4-[[(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 4-[[(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 4-[[(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)c3ccc(C#N)cc3)C[C@@H]12.
What is the InChIKey of 4-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile?
The InChIKey is YEVLIZPNZVVGOB-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-19-9-2-7-17(13-21)8-10-20(12-16(17)19)24(22,23)15-5-3-14(11-18)4-6-15/h3-6,16,21H,2,7-10,12-13H2,1H3/t16-,17-/m1/s1.
What are the key properties of 4-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile?
4-[[(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 4-[[(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 135089015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).