[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone

C19H30N4O3 — CID 133126884

IUPAC[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone
SMILESCN1CCN([C@@H]2CCN(C(=O)c3ncccc3O)C[C@@H]2CCCO)CC1
InChIInChI=1S/C19H30N4O3/c1-21-9-11-22(12-10-21)16-6-8-23(14-15(16)4-3-13-24)19(26)18-17(25)5-2-7-20-18/h2,5,7,15-16,24-25H,3-4,6,8-14H2,1H3/t15-,16+/m0/s1
InChIKeyNEACAADOASIHHS-JKSUJKDBSA-N
MW362.47 g/mol
LogP0.64
Rot. Bonds5

About [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone

[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone (PubChem CID 133126884) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone
PubChem CID133126884
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone
SMILESCN1CCN([C@@H]2CCN(C(=O)c3ncccc3O)C[C@@H]2CCCO)CC1
InChIInChI=1S/C19H30N4O3/c1-21-9-11-22(12-10-21)16-6-8-23(14-15(16)4-3-13-24)19(26)18-17(25)5-2-7-20-18/h2,5,7,15-16,24-25H,3-4,6,8-14H2,1H3/t15-,16+/m0/s1
InChIKeyNEACAADOASIHHS-JKSUJKDBSA-N
XLogP0.64
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone with MolForge

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Related Compounds

[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 72903051
(4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72871956
(3,5-difluoro-2-pyridinyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72872367
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133109723
(3-hydroxy-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72858429
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 133110896
(2-hydroxy-4-methoxyphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72874247
[2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72932736
1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 72854648
(2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72917357
(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 133128550
3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(3-methyl-2-pyridinyl)piperidin-3-yl]propan-1-ol
CID 86284909

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone?
The IUPAC name of [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone (CID 133126884) is [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone.
What is the SMILES notation for [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone?
The canonical SMILES for [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone is CN1CCN([C@@H]2CCN(C(=O)c3ncccc3O)C[C@@H]2CCCO)CC1.
What is the InChIKey of [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone?
The InChIKey is NEACAADOASIHHS-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-21-9-11-22(12-10-21)16-6-8-23(14-15(16)4-3-13-24)19(26)18-17(25)5-2-7-20-18/h2,5,7,15-16,24-25H,3-4,6,8-14H2,1H3/t15-,16+/m0/s1.
What are the key properties of [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone?
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone has a molecular weight of 362.47 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]-(3-hydroxy-2-pyridinyl)methanone is sourced from PubChem (CID 133126884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).