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

C21H33N3O3 — CID 72871956

IUPAC(4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)ccc1O
InChIInChI=1S/C21H33N3O3/c1-16-14-17(5-6-20(16)26)21(27)24-8-7-19(18(15-24)4-3-13-25)23-11-9-22(2)10-12-23/h5-6,14,18-19,25-26H,3-4,7-13,15H2,1-2H3/t18-,19+/m1/s1
InChIKeyGXXCEXMDWWRGGH-MOPGFXCFSA-N
MW375.51 g/mol
LogP1.55
Rot. Bonds5

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

(4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (PubChem CID 72871956) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is (4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
PubChem CID72871956
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name(4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)ccc1O
InChIInChI=1S/C21H33N3O3/c1-16-14-17(5-6-20(16)26)21(27)24-8-7-19(18(15-24)4-3-13-25)23-11-9-22(2)10-12-23/h5-6,14,18-19,25-26H,3-4,7-13,15H2,1-2H3/t18-,19+/m1/s1
InChIKeyGXXCEXMDWWRGGH-MOPGFXCFSA-N
XLogP1.55
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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]-(4-methylphenyl)methanone
CID 133109723
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
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 133110896
(2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72917357
(2-hydroxy-4-methoxyphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72874247
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 133126884
2-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6-methylpyran-4-one
CID 133129709
(4-chloro-1-methylpyrrol-2-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72922501
2-(4-fluoro-2-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 72922369
[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 72933270

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (CID 72871956) is (4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is Cc1cc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)ccc1O.
What is the InChIKey of (4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The InChIKey is GXXCEXMDWWRGGH-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-16-14-17(5-6-20(16)26)21(27)24-8-7-19(18(15-24)4-3-13-25)23-11-9-22(2)10-12-23/h5-6,14,18-19,25-26H,3-4,7-13,15H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
(4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone has a molecular weight of 375.51 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 72871956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).