5-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one

C18H29N3O4 — CID 155914049

IUPAC5-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
SMILESCCC[C@]1(CO)CCN(C(=O)CCc2c(C)nc(=O)[nH]c2C)C[C@H]1O
InChIInChI=1S/C18H29N3O4/c1-4-7-18(11-22)8-9-21(10-15(18)23)16(24)6-5-14-12(2)19-17(25)20-13(14)3/h15,22-23H,4-11H2,1-3H3,(H,19,20,25)/t15-,18-/m1/s1
InChIKeyXKPNMARKNWYQDR-CRAIPNDOSA-N
MW351.45 g/mol
LogP0.69
Rot. Bonds6

About 5-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one

5-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one (PubChem CID 155914049) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is 5-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
PubChem CID155914049
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name5-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
SMILESCCC[C@]1(CO)CCN(C(=O)CCc2c(C)nc(=O)[nH]c2C)C[C@H]1O
InChIInChI=1S/C18H29N3O4/c1-4-7-18(11-22)8-9-21(10-15(18)23)16(24)6-5-14-12(2)19-17(25)20-13(14)3/h15,22-23H,4-11H2,1-3H3,(H,19,20,25)/t15-,18-/m1/s1
InChIKeyXKPNMARKNWYQDR-CRAIPNDOSA-N
XLogP0.69
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The IUPAC name of 5-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one (CID 155914049) is 5-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The canonical SMILES for 5-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one is CCC[C@]1(CO)CCN(C(=O)CCc2c(C)nc(=O)[nH]c2C)C[C@H]1O.
What is the InChIKey of 5-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The InChIKey is XKPNMARKNWYQDR-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-4-7-18(11-22)8-9-21(10-15(18)23)16(24)6-5-14-12(2)19-17(25)20-13(14)3/h15,22-23H,4-11H2,1-3H3,(H,19,20,25)/t15-,18-/m1/s1.
What are the key properties of 5-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
5-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one has a molecular weight of 351.45 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one is sourced from PubChem (CID 155914049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).