1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone

C19H31N3O4 — CID 155502443

IUPAC1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
SMILESCOCCC[C@@]1(CO)CN(C(=O)CN(C)Cc2ccncc2)CC[C@H]1O
InChIInChI=1S/C19H31N3O4/c1-21(12-16-4-8-20-9-5-16)13-18(25)22-10-6-17(24)19(14-22,15-23)7-3-11-26-2/h4-5,8-9,17,23-24H,3,6-7,10-15H2,1-2H3/t17-,19+/m1/s1
InChIKeyUTPINDGLVHIEDN-MJGOQNOKSA-N
MW365.47 g/mol
LogP0.51
Rot. Bonds9

About 1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone

1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone (PubChem CID 155502443) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is 1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
PubChem CID155502443
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Name1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
SMILESCOCCC[C@@]1(CO)CN(C(=O)CN(C)Cc2ccncc2)CC[C@H]1O
InChIInChI=1S/C19H31N3O4/c1-21(12-16-4-8-20-9-5-16)13-18(25)22-10-6-17(24)19(14-22,15-23)7-3-11-26-2/h4-5,8-9,17,23-24H,3,6-7,10-15H2,1-2H3/t17-,19+/m1/s1
InChIKeyUTPINDGLVHIEDN-MJGOQNOKSA-N
XLogP0.51
TPSA86.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid
CID 155919575
1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 164691194
1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 137340836
2-[methyl(pyridin-4-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 61018269
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 155497643
(3R,4R)-3-benzyl-4-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid
CID 163319576
2-[(2-fluorophenyl)methyl-methylamino]-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone
CID 157012890
1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 86286733
1-benzothiophen-2-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 155496901
(3R)-3-(3-methylbut-2-enyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid
CID 97154272
1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 138386665
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 146043529

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
The IUPAC name of 1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone (CID 155502443) is 1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
The canonical SMILES for 1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone is COCCC[C@@]1(CO)CN(C(=O)CN(C)Cc2ccncc2)CC[C@H]1O.
What is the InChIKey of 1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
The InChIKey is UTPINDGLVHIEDN-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-21(12-16-4-8-20-9-5-16)13-18(25)22-10-6-17(24)19(14-22,15-23)7-3-11-26-2/h4-5,8-9,17,23-24H,3,6-7,10-15H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of 1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone?
1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone has a molecular weight of 365.47 g/mol, XLogP of 0.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone is sourced from PubChem (CID 155502443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).