2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

C19H27N3O3 — CID 155497522

IUPAC2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCC[C@@]1(CO)CN(Cc2cc(=O)n3c(C)cccc3n2)CC[C@H]1O
InChIInChI=1S/C19H27N3O3/c1-3-8-19(13-23)12-21(9-7-16(19)24)11-15-10-18(25)22-14(2)5-4-6-17(22)20-15/h4-6,10,16,23-24H,3,7-9,11-13H2,1-2H3/t16-,19+/m1/s1
InChIKeyUFVTUQOSYFEYAU-APWZRJJASA-N
MW345.44 g/mol
LogP1.35
Rot. Bonds5

About 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 155497522) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID155497522
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCC[C@@]1(CO)CN(Cc2cc(=O)n3c(C)cccc3n2)CC[C@H]1O
InChIInChI=1S/C19H27N3O3/c1-3-8-19(13-23)12-21(9-7-16(19)24)11-15-10-18(25)22-14(2)5-4-6-17(22)20-15/h4-6,10,16,23-24H,3,7-9,11-13H2,1-2H3/t16-,19+/m1/s1
InChIKeyUFVTUQOSYFEYAU-APWZRJJASA-N
XLogP1.35
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 155497522) is 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is CCC[C@@]1(CO)CN(Cc2cc(=O)n3c(C)cccc3n2)CC[C@H]1O.
What is the InChIKey of 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is UFVTUQOSYFEYAU-APWZRJJASA-N. The full InChI is InChI=1S/C19H27N3O3/c1-3-8-19(13-23)12-21(9-7-16(19)24)11-15-10-18(25)22-14(2)5-4-6-17(22)20-15/h4-6,10,16,23-24H,3,7-9,11-13H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 345.44 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 155497522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).