1-[4-[5-(2-cyclopentyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-hydroxyethylamino)propan-2-ol

C27H36N4O4 — CID 77459846

IUPAC1-[4-[5-(2-cyclopentyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-hydroxyethylamino)propan-2-ol
SMILESCCc1cc(-c2noc(-c3cc(C)nc(C4CCCC4)c3)n2)cc(C)c1OCC(O)CNCCO
InChIInChI=1S/C27H36N4O4/c1-4-19-13-21(11-17(2)25(19)34-16-23(33)15-28-9-10-32)26-30-27(35-31-26)22-12-18(3)29-24(14-22)20-7-5-6-8-20/h11-14,20,23,28,32-33H,4-10,15-16H2,1-3H3
InChIKeyXLXUREKKKBBFJQ-UHFFFAOYSA-N
MW480.61 g/mol
LogP3.96
Rot. Bonds11

About 1-[4-[5-(2-cyclopentyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-hydroxyethylamino)propan-2-ol

1-[4-[5-(2-cyclopentyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-hydroxyethylamino)propan-2-ol (PubChem CID 77459846) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-[4-[5-(2-cyclopentyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-hydroxyethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[5-(2-cyclopentyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-hydroxyethylamino)propan-2-ol
PubChem CID77459846
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name1-[4-[5-(2-cyclopentyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-hydroxyethylamino)propan-2-ol
SMILESCCc1cc(-c2noc(-c3cc(C)nc(C4CCCC4)c3)n2)cc(C)c1OCC(O)CNCCO
InChIInChI=1S/C27H36N4O4/c1-4-19-13-21(11-17(2)25(19)34-16-23(33)15-28-9-10-32)26-30-27(35-31-26)22-12-18(3)29-24(14-22)20-7-5-6-8-20/h11-14,20,23,28,32-33H,4-10,15-16H2,1-3H3
InChIKeyXLXUREKKKBBFJQ-UHFFFAOYSA-N
XLogP3.96
TPSA113.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.96
H-Bond Donors ≤ 53
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 1-[4-[5-(2-cyclopentyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-hydroxyethylamino)propan-2-ol?
The IUPAC name of 1-[4-[5-(2-cyclopentyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-hydroxyethylamino)propan-2-ol (CID 77459846) is 1-[4-[5-(2-cyclopentyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-hydroxyethylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[5-(2-cyclopentyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-hydroxyethylamino)propan-2-ol?
The canonical SMILES for 1-[4-[5-(2-cyclopentyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-hydroxyethylamino)propan-2-ol is CCc1cc(-c2noc(-c3cc(C)nc(C4CCCC4)c3)n2)cc(C)c1OCC(O)CNCCO.
What is the InChIKey of 1-[4-[5-(2-cyclopentyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-hydroxyethylamino)propan-2-ol?
The InChIKey is XLXUREKKKBBFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-4-19-13-21(11-17(2)25(19)34-16-23(33)15-28-9-10-32)26-30-27(35-31-26)22-12-18(3)29-24(14-22)20-7-5-6-8-20/h11-14,20,23,28,32-33H,4-10,15-16H2,1-3H3.
What are the key properties of 1-[4-[5-(2-cyclopentyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-hydroxyethylamino)propan-2-ol?
1-[4-[5-(2-cyclopentyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-hydroxyethylamino)propan-2-ol has a molecular weight of 480.61 g/mol, XLogP of 3.96, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(2-cyclopentyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-3-(2-hydroxyethylamino)propan-2-ol is sourced from PubChem (CID 77459846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).