[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(1-methyl-2,3-dihydropyrido[3,4-b]pyrazin-4-yl)methanone

C22H28N4O3S — CID 96535254

IUPAC[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(1-methyl-2,3-dihydropyrido[3,4-b]pyrazin-4-yl)methanone
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(C)c4ccncc43)cc2)C1
InChIInChI=1S/C22H28N4O3S/c1-16-12-17(2)15-25(14-16)30(28,29)19-6-4-18(5-7-19)22(27)26-11-10-24(3)20-8-9-23-13-21(20)26/h4-9,13,16-17H,10-12,14-15H2,1-3H3/t16-,17-/m1/s1
InChIKeyWOSSBBBOFWDVRX-IAGOWNOFSA-N
MW428.56 g/mol
LogP2.84
Rot. Bonds3

About [4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(1-methyl-2,3-dihydropyrido[3,4-b]pyrazin-4-yl)methanone

[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(1-methyl-2,3-dihydropyrido[3,4-b]pyrazin-4-yl)methanone (PubChem CID 96535254) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is [4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(1-methyl-2,3-dihydropyrido[3,4-b]pyrazin-4-yl)methanone.

Molecular Properties

Compound Name[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(1-methyl-2,3-dihydropyrido[3,4-b]pyrazin-4-yl)methanone
PubChem CID96535254
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(1-methyl-2,3-dihydropyrido[3,4-b]pyrazin-4-yl)methanone
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(C)c4ccncc43)cc2)C1
InChIInChI=1S/C22H28N4O3S/c1-16-12-17(2)15-25(14-16)30(28,29)19-6-4-18(5-7-19)22(27)26-11-10-24(3)20-8-9-23-13-21(20)26/h4-9,13,16-17H,10-12,14-15H2,1-3H3/t16-,17-/m1/s1
InChIKeyWOSSBBBOFWDVRX-IAGOWNOFSA-N
XLogP2.84
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dihydro-2H-quinolin-1-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
CID 7092245
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
CID 7109677
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
CID 26004710
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561
(2,3-dimethylpiperazin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
CID 120572727
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide
CID 9163818
4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
CID 50987777
3,5-dimethyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 17441399
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
CID 51415840
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
CID 120808738
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone
CID 42904877
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436

Frequently Asked Questions

What is the IUPAC name of [4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(1-methyl-2,3-dihydropyrido[3,4-b]pyrazin-4-yl)methanone?
The IUPAC name of [4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(1-methyl-2,3-dihydropyrido[3,4-b]pyrazin-4-yl)methanone (CID 96535254) is [4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(1-methyl-2,3-dihydropyrido[3,4-b]pyrazin-4-yl)methanone.
What is the SMILES notation for [4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(1-methyl-2,3-dihydropyrido[3,4-b]pyrazin-4-yl)methanone?
The canonical SMILES for [4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(1-methyl-2,3-dihydropyrido[3,4-b]pyrazin-4-yl)methanone is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(C)c4ccncc43)cc2)C1.
What is the InChIKey of [4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(1-methyl-2,3-dihydropyrido[3,4-b]pyrazin-4-yl)methanone?
The InChIKey is WOSSBBBOFWDVRX-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-16-12-17(2)15-25(14-16)30(28,29)19-6-4-18(5-7-19)22(27)26-11-10-24(3)20-8-9-23-13-21(20)26/h4-9,13,16-17H,10-12,14-15H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of [4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(1-methyl-2,3-dihydropyrido[3,4-b]pyrazin-4-yl)methanone?
[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(1-methyl-2,3-dihydropyrido[3,4-b]pyrazin-4-yl)methanone has a molecular weight of 428.56 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(1-methyl-2,3-dihydropyrido[3,4-b]pyrazin-4-yl)methanone is sourced from PubChem (CID 96535254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).