5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine

C18H23BN2O4 — CID 156900461

IUPAC5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine
SMILESCCCOc1cc(-c2cc([C@@H]3COB(O)C3)cnc2C)cnc1OC
InChIInChI=1S/C18H23BN2O4/c1-4-5-24-17-7-14(10-21-18(17)23-3)16-6-13(9-20-12(16)2)15-8-19(22)25-11-15/h6-7,9-10,15,22H,4-5,8,11H2,1-3H3/t15-/m0/s1
InChIKeyHKWOCFIYTGZBLZ-HNNXBMFYSA-N
MW342.20 g/mol
LogP2.84
Rot. Bonds6

About 5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine

5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine (PubChem CID 156900461) has the molecular formula C18H23BN2O4 and a molecular weight of 342.20 g/mol. Its IUPAC name is 5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine.

Molecular Properties

Compound Name5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine
PubChem CID156900461
Molecular FormulaC18H23BN2O4
Molecular Weight342.20 g/mol
Exact Mass342.18
IUPAC Name5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine
SMILESCCCOc1cc(-c2cc([C@@H]3COB(O)C3)cnc2C)cnc1OC
InChIInChI=1S/C18H23BN2O4/c1-4-5-24-17-7-14(10-21-18(17)23-3)16-6-13(9-20-12(16)2)15-8-19(22)25-11-15/h6-7,9-10,15,22H,4-5,8,11H2,1-3H3/t15-/m0/s1
InChIKeyHKWOCFIYTGZBLZ-HNNXBMFYSA-N
XLogP2.84
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine?
The IUPAC name of 5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine (CID 156900461) is 5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine.
What is the SMILES notation for 5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine?
The canonical SMILES for 5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine is CCCOc1cc(-c2cc([C@@H]3COB(O)C3)cnc2C)cnc1OC.
What is the InChIKey of 5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine?
The InChIKey is HKWOCFIYTGZBLZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23BN2O4/c1-4-5-24-17-7-14(10-21-18(17)23-3)16-6-13(9-20-12(16)2)15-8-19(22)25-11-15/h6-7,9-10,15,22H,4-5,8,11H2,1-3H3/t15-/m0/s1.
What are the key properties of 5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine?
5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine has a molecular weight of 342.20 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine is sourced from PubChem (CID 156900461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).