3-methyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]but-2-en-1-one

C20H30N4O — CID 95299376

IUPAC3-methyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C20H30N4O/c1-17(2)14-20(25)24-9-5-6-18(16-24)15-22-10-12-23(13-11-22)19-7-3-4-8-21-19/h3-4,7-8,14,18H,5-6,9-13,15-16H2,1-2H3/t18-/m1/s1
InChIKeyBQNADCZLTUNADY-GOSISDBHSA-N
MW342.49 g/mol
LogP2.41
Rot. Bonds4

About 3-methyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]but-2-en-1-one

3-methyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]but-2-en-1-one (PubChem CID 95299376) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is 3-methyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]but-2-en-1-one
PubChem CID95299376
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name3-methyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C20H30N4O/c1-17(2)14-20(25)24-9-5-6-18(16-24)15-22-10-12-23(13-11-22)19-7-3-4-8-21-19/h3-4,7-8,14,18H,5-6,9-13,15-16H2,1-2H3/t18-/m1/s1
InChIKeyBQNADCZLTUNADY-GOSISDBHSA-N
XLogP2.41
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-methyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]but-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-amino-1-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 119902888
cyclohexyl-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]methanone
CID 52507166
(2R)-2-methyl-1-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one
CID 94799591
(3S)-3-cyclopropyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one
CID 52533815
oxetan-3-yl 3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidine-1-carboxylate
CID 167859480
(6-fluoro-2-pyridinyl)-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]methanone
CID 97241812
methyl 2-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]acetate
CID 124721465
(2-phenoxyphenyl)-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]methanone
CID 52808285
[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-[(4S)-1,3-thiazolidin-4-yl]methanone
CID 124701848
2-methyl-1-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propan-2-ol
CID 110932614
(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]methanone
CID 97211566
(5-benzyl-2-hydroxyphenyl)-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]methanone
CID 95350597

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]but-2-en-1-one?
The IUPAC name of 3-methyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]but-2-en-1-one (CID 95299376) is 3-methyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-methyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]but-2-en-1-one is CC(C)=CC(=O)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1.
What is the InChIKey of 3-methyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]but-2-en-1-one?
The InChIKey is BQNADCZLTUNADY-GOSISDBHSA-N. The full InChI is InChI=1S/C20H30N4O/c1-17(2)14-20(25)24-9-5-6-18(16-24)15-22-10-12-23(13-11-22)19-7-3-4-8-21-19/h3-4,7-8,14,18H,5-6,9-13,15-16H2,1-2H3/t18-/m1/s1.
What are the key properties of 3-methyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]but-2-en-1-one?
3-methyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]but-2-en-1-one has a molecular weight of 342.49 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 95299376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).