[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone

C21H33N3O2 — CID 133109723

IUPAC[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@@H](N3CCN(C)CC3)[C@@H](CCCO)C2)cc1
InChIInChI=1S/C21H33N3O2/c1-17-5-7-18(8-6-17)21(26)24-10-9-20(19(16-24)4-3-15-25)23-13-11-22(2)12-14-23/h5-8,19-20,25H,3-4,9-16H2,1-2H3/t19-,20+/m0/s1
InChIKeyYOXAHOXUQMTEFY-VQTJNVASSA-N
MW359.51 g/mol
LogP1.85
Rot. Bonds5

About [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone

[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone (PubChem CID 133109723) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone
PubChem CID133109723
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@@H](N3CCN(C)CC3)[C@@H](CCCO)C2)cc1
InChIInChI=1S/C21H33N3O2/c1-17-5-7-18(8-6-17)21(26)24-10-9-20(19(16-24)4-3-15-25)23-13-11-22(2)12-14-23/h5-8,19-20,25H,3-4,9-16H2,1-2H3/t19-,20+/m0/s1
InChIKeyYOXAHOXUQMTEFY-VQTJNVASSA-N
XLogP1.85
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72871956
(3-hydroxy-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72858429
1,3-benzodioxol-5-yl-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72913836
(4-chloro-3-fluorophenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72880100
(2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72917357
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 133110896
(4-chloro-1-methylpyrrol-2-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72922501
[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 72933270
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 133126884
(2,5-difluorophenyl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 133129204
[2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72932736
2-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6-methylpyran-4-one
CID 133129709

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone (CID 133109723) is [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CC[C@@H](N3CCN(C)CC3)[C@@H](CCCO)C2)cc1.
What is the InChIKey of [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is YOXAHOXUQMTEFY-VQTJNVASSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-17-5-7-18(8-6-17)21(26)24-10-9-20(19(16-24)4-3-15-25)23-13-11-22(2)12-14-23/h5-8,19-20,25H,3-4,9-16H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone?
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 359.51 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 133109723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).