3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one

C19H25NO4 — CID 134711098

IUPAC3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one
SMILESCCC[C@]1(CO)CN(Cc2coc3ccccc3c2=O)CC[C@@H]1O
InChIInChI=1S/C19H25NO4/c1-2-8-19(13-21)12-20(9-7-17(19)22)10-14-11-24-16-6-4-3-5-15(16)18(14)23/h3-6,11,17,21-22H,2,7-10,12-13H2,1H3/t17-,19+/m0/s1
InChIKeyXCQSGRCPLNVGJN-PKOBYXMFSA-N
MW331.41 g/mol
LogP2.14
Rot. Bonds5

About 3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one

3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one (PubChem CID 134711098) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one
PubChem CID134711098
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one
SMILESCCC[C@]1(CO)CN(Cc2coc3ccccc3c2=O)CC[C@@H]1O
InChIInChI=1S/C19H25NO4/c1-2-8-19(13-21)12-20(9-7-17(19)22)10-14-11-24-16-6-4-3-5-15(16)18(14)23/h3-6,11,17,21-22H,2,7-10,12-13H2,1H3/t17-,19+/m0/s1
InChIKeyXCQSGRCPLNVGJN-PKOBYXMFSA-N
XLogP2.14
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one?
The IUPAC name of 3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one (CID 134711098) is 3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one is CCC[C@]1(CO)CN(Cc2coc3ccccc3c2=O)CC[C@@H]1O.
What is the InChIKey of 3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one?
The InChIKey is XCQSGRCPLNVGJN-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H25NO4/c1-2-8-19(13-21)12-20(9-7-17(19)22)10-14-11-24-16-6-4-3-5-15(16)18(14)23/h3-6,11,17,21-22H,2,7-10,12-13H2,1H3/t17-,19+/m0/s1.
What are the key properties of 3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one?
3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one has a molecular weight of 331.41 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 134711098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).