(3S,4S)-3-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3-propylpiperidin-4-ol

C14H25N3O2 — CID 157016827

IUPAC(3S,4S)-3-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3-propylpiperidin-4-ol
SMILESCCC[C@@]1(CO)CN(Cc2nccn2C)CC[C@@H]1O
InChIInChI=1S/C14H25N3O2/c1-3-5-14(11-18)10-17(7-4-12(14)19)9-13-15-6-8-16(13)2/h6,8,12,18-19H,3-5,7,9-11H2,1-2H3/t12-,14-/m0/s1
InChIKeyIDNKNKOHYKFNIO-JSGCOSHPSA-N
MW267.37 g/mol
LogP0.77
Rot. Bonds5

About (3S,4S)-3-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3-propylpiperidin-4-ol

(3S,4S)-3-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3-propylpiperidin-4-ol (PubChem CID 157016827) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is (3S,4S)-3-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3-propylpiperidin-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3-propylpiperidin-4-ol
PubChem CID157016827
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name(3S,4S)-3-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3-propylpiperidin-4-ol
SMILESCCC[C@@]1(CO)CN(Cc2nccn2C)CC[C@@H]1O
InChIInChI=1S/C14H25N3O2/c1-3-5-14(11-18)10-17(7-4-12(14)19)9-13-15-6-8-16(13)2/h6,8,12,18-19H,3-5,7,9-11H2,1-2H3/t12-,14-/m0/s1
InChIKeyIDNKNKOHYKFNIO-JSGCOSHPSA-N
XLogP0.77
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
CID 42961844
(3S,4R)-1-[(1-ethylindol-4-yl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol
CID 162626005
methyl 4-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]benzoate
CID 157017257
N-methyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-amine
CID 63295696
2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 155497522
3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one
CID 134711098
(3S,4S)-3-(hydroxymethyl)-1-(4-methoxypyrimidin-2-yl)-3-propylpiperidin-4-ol
CID 155506237
(3S,4S)-1-(5,6-dimethylpyrimidin-4-yl)-3-(hydroxymethyl)-3-propylpiperidin-4-ol
CID 155495165
1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984536
[1-[(1-methylimidazol-2-yl)methyl]-3-(3-phenylpropyl)piperidin-3-yl]methanol
CID 45203607
(3R)-3-fluoro-3-methyl-1-[(1-methylimidazol-2-yl)methyl]piperidine
CID 129488138
formic acid;3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one
CID 154914233

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3-propylpiperidin-4-ol?
The IUPAC name of (3S,4S)-3-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3-propylpiperidin-4-ol (CID 157016827) is (3S,4S)-3-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3-propylpiperidin-4-ol.
What is the SMILES notation for (3S,4S)-3-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3-propylpiperidin-4-ol?
The canonical SMILES for (3S,4S)-3-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3-propylpiperidin-4-ol is CCC[C@@]1(CO)CN(Cc2nccn2C)CC[C@@H]1O.
What is the InChIKey of (3S,4S)-3-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3-propylpiperidin-4-ol?
The InChIKey is IDNKNKOHYKFNIO-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-3-5-14(11-18)10-17(7-4-12(14)19)9-13-15-6-8-16(13)2/h6,8,12,18-19H,3-5,7,9-11H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of (3S,4S)-3-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3-propylpiperidin-4-ol?
(3S,4S)-3-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3-propylpiperidin-4-ol has a molecular weight of 267.37 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3-propylpiperidin-4-ol is sourced from PubChem (CID 157016827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).