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

C20H32N4O — CID 94799591

IUPAC(2R)-2-methyl-1-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one
SMILESCC[C@@H](C)C(=O)N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C20H32N4O/c1-3-17(2)20(25)24-10-6-7-18(16-24)15-22-11-13-23(14-12-22)19-8-4-5-9-21-19/h4-5,8-9,17-18H,3,6-7,10-16H2,1-2H3/t17-,18+/m1/s1
InChIKeyMDQNIVLWGYIDAE-MSOLQXFVSA-N
MW344.50 g/mol
LogP2.49
Rot. Bonds5

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

(2R)-2-methyl-1-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one (PubChem CID 94799591) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is (2R)-2-methyl-1-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-methyl-1-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one
PubChem CID94799591
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name(2R)-2-methyl-1-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one
SMILESCC[C@@H](C)C(=O)N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C20H32N4O/c1-3-17(2)20(25)24-10-6-7-18(16-24)15-22-11-13-23(14-12-22)19-8-4-5-9-21-19/h4-5,8-9,17-18H,3,6-7,10-16H2,1-2H3/t17-,18+/m1/s1
InChIKeyMDQNIVLWGYIDAE-MSOLQXFVSA-N
XLogP2.49
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methylbutanoyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]piperidine-3-carboxamide
CID 86968814
(3S)-3-cyclopropyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one
CID 52533815
3-methyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]but-2-en-1-one
CID 95299376
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
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
(5-benzyl-2-hydroxyphenyl)-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]methanone
CID 95350597
methyl 6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylate
CID 133279613

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of (2R)-2-methyl-1-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one (CID 94799591) is (2R)-2-methyl-1-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2R)-2-methyl-1-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for (2R)-2-methyl-1-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one is CC[C@@H](C)C(=O)N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1.
What is the InChIKey of (2R)-2-methyl-1-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one?
The InChIKey is MDQNIVLWGYIDAE-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H32N4O/c1-3-17(2)20(25)24-10-6-7-18(16-24)15-22-11-13-23(14-12-22)19-8-4-5-9-21-19/h4-5,8-9,17-18H,3,6-7,10-16H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (2R)-2-methyl-1-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one?
(2R)-2-methyl-1-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one has a molecular weight of 344.50 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 94799591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).