(4S)-1-[6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-3-pyridinyl]-4,5-dihydroxypentan-1-one

C25H36N4O4 — CID 58493735

IUPAC(4S)-1-[6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-3-pyridinyl]-4,5-dihydroxypentan-1-one
SMILESCCc1cnc(N2CCC(CCCOc3ccc(C(=O)CC[C@H](O)CO)c(C)n3)CC2)nc1
InChIInChI=1S/C25H36N4O4/c1-3-19-15-26-25(27-16-19)29-12-10-20(11-13-29)5-4-14-33-24-9-7-22(18(2)28-24)23(32)8-6-21(31)17-30/h7,9,15-16,20-21,30-31H,3-6,8,10-14,17H2,1-2H3/t21-/m0/s1
InChIKeyLAWBOEKJSKYXKQ-NRFANRHFSA-N
MW456.59 g/mol
LogP3.13
Rot. Bonds12

About (4S)-1-[6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-3-pyridinyl]-4,5-dihydroxypentan-1-one

(4S)-1-[6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-3-pyridinyl]-4,5-dihydroxypentan-1-one (PubChem CID 58493735) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is (4S)-1-[6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-3-pyridinyl]-4,5-dihydroxypentan-1-one.

Molecular Properties

Compound Name(4S)-1-[6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-3-pyridinyl]-4,5-dihydroxypentan-1-one
PubChem CID58493735
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Name(4S)-1-[6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-3-pyridinyl]-4,5-dihydroxypentan-1-one
SMILESCCc1cnc(N2CCC(CCCOc3ccc(C(=O)CC[C@H](O)CO)c(C)n3)CC2)nc1
InChIInChI=1S/C25H36N4O4/c1-3-19-15-26-25(27-16-19)29-12-10-20(11-13-29)5-4-14-33-24-9-7-22(18(2)28-24)23(32)8-6-21(31)17-30/h7,9,15-16,20-21,30-31H,3-6,8,10-14,17H2,1-2H3/t21-/m0/s1
InChIKeyLAWBOEKJSKYXKQ-NRFANRHFSA-N
XLogP3.13
TPSA108.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (4S)-1-[6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-3-pyridinyl]-4,5-dihydroxypentan-1-one?
The IUPAC name of (4S)-1-[6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-3-pyridinyl]-4,5-dihydroxypentan-1-one (CID 58493735) is (4S)-1-[6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-3-pyridinyl]-4,5-dihydroxypentan-1-one.
What is the SMILES notation for (4S)-1-[6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-3-pyridinyl]-4,5-dihydroxypentan-1-one?
The canonical SMILES for (4S)-1-[6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-3-pyridinyl]-4,5-dihydroxypentan-1-one is CCc1cnc(N2CCC(CCCOc3ccc(C(=O)CC[C@H](O)CO)c(C)n3)CC2)nc1.
What is the InChIKey of (4S)-1-[6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-3-pyridinyl]-4,5-dihydroxypentan-1-one?
The InChIKey is LAWBOEKJSKYXKQ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-3-19-15-26-25(27-16-19)29-12-10-20(11-13-29)5-4-14-33-24-9-7-22(18(2)28-24)23(32)8-6-21(31)17-30/h7,9,15-16,20-21,30-31H,3-6,8,10-14,17H2,1-2H3/t21-/m0/s1.
What are the key properties of (4S)-1-[6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-3-pyridinyl]-4,5-dihydroxypentan-1-one?
(4S)-1-[6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-3-pyridinyl]-4,5-dihydroxypentan-1-one has a molecular weight of 456.59 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-3-pyridinyl]-4,5-dihydroxypentan-1-one is sourced from PubChem (CID 58493735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).