3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-methylpyridine;5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridin-3-ol

C23H32N2O3 — CID 158756944

IUPAC3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-methylpyridine;5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridin-3-ol
SMILESCOCC[C@H]1C[C@@H]1c1cncc(C)c1.COCC[C@H]1C[C@@H]1c1cncc(O)c1
InChIInChI=1S/C12H17NO.C11H15NO2/c1-9-5-11(8-13-7-9)12-6-10(12)3-4-14-2;1-14-3-2-8-5-11(8)9-4-10(13)7-12-6-9/h5,7-8,10,12H,3-4,6H2,1-2H3;4,6-8,11,13H,2-3,5H2,1H3/t10-,12-;8-,11-/m00/s1
InChIKeyIOEOIRUGNZJIFO-CLECISFSSA-N
MW384.52 g/mol
LogP4.46
Rot. Bonds8

About 3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-methylpyridine;5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridin-3-ol

3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-methylpyridine;5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridin-3-ol (PubChem CID 158756944) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is 3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-methylpyridine;5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridin-3-ol.

Molecular Properties

Compound Name3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-methylpyridine;5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridin-3-ol
PubChem CID158756944
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-methylpyridine;5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridin-3-ol
SMILESCOCC[C@H]1C[C@@H]1c1cncc(C)c1.COCC[C@H]1C[C@@H]1c1cncc(O)c1
InChIInChI=1S/C12H17NO.C11H15NO2/c1-9-5-11(8-13-7-9)12-6-10(12)3-4-14-2;1-14-3-2-8-5-11(8)9-4-10(13)7-12-6-9/h5,7-8,10,12H,3-4,6H2,1-2H3;4,6-8,11,13H,2-3,5H2,1H3/t10-,12-;8-,11-/m00/s1
InChIKeyIOEOIRUGNZJIFO-CLECISFSSA-N
XLogP4.46
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-methylpyridine;5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridin-3-ol?
The IUPAC name of 3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-methylpyridine;5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridin-3-ol (CID 158756944) is 3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-methylpyridine;5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridin-3-ol.
What is the SMILES notation for 3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-methylpyridine;5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridin-3-ol?
The canonical SMILES for 3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-methylpyridine;5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridin-3-ol is COCC[C@H]1C[C@@H]1c1cncc(C)c1.COCC[C@H]1C[C@@H]1c1cncc(O)c1.
What is the InChIKey of 3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-methylpyridine;5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridin-3-ol?
The InChIKey is IOEOIRUGNZJIFO-CLECISFSSA-N. The full InChI is InChI=1S/C12H17NO.C11H15NO2/c1-9-5-11(8-13-7-9)12-6-10(12)3-4-14-2;1-14-3-2-8-5-11(8)9-4-10(13)7-12-6-9/h5,7-8,10,12H,3-4,6H2,1-2H3;4,6-8,11,13H,2-3,5H2,1H3/t10-,12-;8-,11-/m00/s1.
What are the key properties of 3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-methylpyridine;5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridin-3-ol?
3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-methylpyridine;5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridin-3-ol has a molecular weight of 384.52 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-methylpyridine;5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridin-3-ol is sourced from PubChem (CID 158756944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).