[(1R)-cyclohex-3-en-1-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone

C18H22N4O3S — CID 52508580

IUPAC[(1R)-cyclohex-3-en-1-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
SMILESO=C([C@H]1CC=CCC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C18H22N4O3S/c23-18(14-5-2-1-3-6-14)21-9-11-22(12-10-21)26(24,25)16-13-20-17-15(16)7-4-8-19-17/h1-2,4,7-8,13-14H,3,5-6,9-12H2,(H,19,20)/t14-/m0/s1
InChIKeyPLTFMORMOQZWGE-AWEZNQCLSA-N
MW374.47 g/mol
LogP1.75
Rot. Bonds3

About [(1R)-cyclohex-3-en-1-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone

[(1R)-cyclohex-3-en-1-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone (PubChem CID 52508580) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is [(1R)-cyclohex-3-en-1-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R)-cyclohex-3-en-1-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
PubChem CID52508580
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name[(1R)-cyclohex-3-en-1-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
SMILESO=C([C@H]1CC=CCC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C18H22N4O3S/c23-18(14-5-2-1-3-6-14)21-9-11-22(12-10-21)26(24,25)16-13-20-17-15(16)7-4-8-19-17/h1-2,4,7-8,13-14H,3,5-6,9-12H2,(H,19,20)/t14-/m0/s1
InChIKeyPLTFMORMOQZWGE-AWEZNQCLSA-N
XLogP1.75
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 120625160
(3-aminocyclohexyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone;hydrochloride
CID 119745898
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63030810
3-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 47067815
1-[(4-methylphenyl)methyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55975249
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde
CID 63845027
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-ol
CID 55132702
1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]hexan-1-one
CID 51123164
[(1R)-cyclohex-3-en-1-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925205
3-(3-cyclopentylpyrrolidin-1-yl)sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 128851562
(2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid
CID 125149524
4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021506

Frequently Asked Questions

What is the IUPAC name of [(1R)-cyclohex-3-en-1-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The IUPAC name of [(1R)-cyclohex-3-en-1-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone (CID 52508580) is [(1R)-cyclohex-3-en-1-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(1R)-cyclohex-3-en-1-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The canonical SMILES for [(1R)-cyclohex-3-en-1-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone is O=C([C@H]1CC=CCC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1.
What is the InChIKey of [(1R)-cyclohex-3-en-1-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The InChIKey is PLTFMORMOQZWGE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O3S/c23-18(14-5-2-1-3-6-14)21-9-11-22(12-10-21)26(24,25)16-13-20-17-15(16)7-4-8-19-17/h1-2,4,7-8,13-14H,3,5-6,9-12H2,(H,19,20)/t14-/m0/s1.
What are the key properties of [(1R)-cyclohex-3-en-1-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
[(1R)-cyclohex-3-en-1-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone has a molecular weight of 374.47 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-cyclohex-3-en-1-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 52508580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).