1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone

C20H30N4O3S — CID 110264450

IUPAC1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone
SMILESCS(=O)(=O)N1CCC(c2ccc(C(=O)N3CCN4CCCCC4C3)cn2)CC1
InChIInChI=1S/C20H30N4O3S/c1-28(26,27)24-10-7-16(8-11-24)19-6-5-17(14-21-19)20(25)23-13-12-22-9-3-2-4-18(22)15-23/h5-6,14,16,18H,2-4,7-13,15H2,1H3
InChIKeyJGYKVHIXWPXKMH-UHFFFAOYSA-N
MW406.55 g/mol
LogP1.53
Rot. Bonds3

About 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone

1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone (PubChem CID 110264450) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone
PubChem CID110264450
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Name1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone
SMILESCS(=O)(=O)N1CCC(c2ccc(C(=O)N3CCN4CCCCC4C3)cn2)CC1
InChIInChI=1S/C20H30N4O3S/c1-28(26,27)24-10-7-16(8-11-24)19-6-5-17(14-21-19)20(25)23-13-12-22-9-3-2-4-18(22)15-23/h5-6,14,16,18H,2-4,7-13,15H2,1H3
InChIKeyJGYKVHIXWPXKMH-UHFFFAOYSA-N
XLogP1.53
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone
CID 92623178
(6-methoxy-3-pyridinyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 46975635
(6-amino-3-pyridinyl)-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]methanone
CID 95026394
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(6-fluoro-3-pyridinyl)methanone
CID 63980337
1-[3-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 110090089
[4-(aminomethyl)phenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 60947643
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl(3H-benzimidazol-5-yl)methanone
CID 60960326
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 128954239
(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(methylamino)-3-pyridinyl]methanone
CID 28954139
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(3,5-dibromophenyl)methanone
CID 103908312
5-(4-methylsulfonylpiperazine-1-carbonyl)pyridine-2-carboxylic acid
CID 60725146
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl(2,3-dihydro-1H-isoindol-5-yl)methanone
CID 103998528

Frequently Asked Questions

What is the IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone?
The IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone (CID 110264450) is 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone.
What is the SMILES notation for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone?
The canonical SMILES for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone is CS(=O)(=O)N1CCC(c2ccc(C(=O)N3CCN4CCCCC4C3)cn2)CC1.
What is the InChIKey of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone?
The InChIKey is JGYKVHIXWPXKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-28(26,27)24-10-7-16(8-11-24)19-6-5-17(14-21-19)20(25)23-13-12-22-9-3-2-4-18(22)15-23/h5-6,14,16,18H,2-4,7-13,15H2,1H3.
What are the key properties of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone?
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone has a molecular weight of 406.55 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 110264450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).