(3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-propylpyrimidin-2-yl)piperidin-4-ol

C17H29N3O3 — CID 155503908

IUPAC(3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-propylpyrimidin-2-yl)piperidin-4-ol
SMILESCCCc1cnc(N2CC[C@@H](O)[C@@](CO)(CCCOC)C2)nc1
InChIInChI=1S/C17H29N3O3/c1-3-5-14-10-18-16(19-11-14)20-8-6-15(22)17(12-20,13-21)7-4-9-23-2/h10-11,15,21-22H,3-9,12-13H2,1-2H3/t15-,17+/m1/s1
InChIKeyZKJYFSFUXDTBMY-WBVHZDCISA-N
MW323.44 g/mol
LogP1.41
Rot. Bonds8

About (3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-propylpyrimidin-2-yl)piperidin-4-ol

(3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-propylpyrimidin-2-yl)piperidin-4-ol (PubChem CID 155503908) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is (3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-propylpyrimidin-2-yl)piperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-propylpyrimidin-2-yl)piperidin-4-ol
PubChem CID155503908
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name(3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-propylpyrimidin-2-yl)piperidin-4-ol
SMILESCCCc1cnc(N2CC[C@@H](O)[C@@](CO)(CCCOC)C2)nc1
InChIInChI=1S/C17H29N3O3/c1-3-5-14-10-18-16(19-11-14)20-8-6-15(22)17(12-20,13-21)7-4-9-23-2/h10-11,15,21-22H,3-9,12-13H2,1-2H3/t15-,17+/m1/s1
InChIKeyZKJYFSFUXDTBMY-WBVHZDCISA-N
XLogP1.41
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.41
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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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-propylpyrimidin-2-yl)piperidin-4-ol?
The IUPAC name of (3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-propylpyrimidin-2-yl)piperidin-4-ol (CID 155503908) is (3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-propylpyrimidin-2-yl)piperidin-4-ol.
What is the SMILES notation for (3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-propylpyrimidin-2-yl)piperidin-4-ol?
The canonical SMILES for (3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-propylpyrimidin-2-yl)piperidin-4-ol is CCCc1cnc(N2CC[C@@H](O)[C@@](CO)(CCCOC)C2)nc1.
What is the InChIKey of (3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-propylpyrimidin-2-yl)piperidin-4-ol?
The InChIKey is ZKJYFSFUXDTBMY-WBVHZDCISA-N. The full InChI is InChI=1S/C17H29N3O3/c1-3-5-14-10-18-16(19-11-14)20-8-6-15(22)17(12-20,13-21)7-4-9-23-2/h10-11,15,21-22H,3-9,12-13H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of (3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-propylpyrimidin-2-yl)piperidin-4-ol?
(3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-propylpyrimidin-2-yl)piperidin-4-ol has a molecular weight of 323.44 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(hydroxymethyl)-3-(3-methoxypropyl)-1-(5-propylpyrimidin-2-yl)piperidin-4-ol is sourced from PubChem (CID 155503908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).