3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-6-morpholin-4-yl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol

C22H39BN2O5 — CID 90671199

IUPAC3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-6-morpholin-4-yl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol
SMILESCc1cc(B(OC(C)(C)C(C)(C)O)OC(C)(C)C(C)(C)O)cnc1N1CCOCC1
InChIInChI=1S/C22H39BN2O5/c1-16-14-17(15-24-18(16)25-10-12-28-13-11-25)23(29-21(6,7)19(2,3)26)30-22(8,9)20(4,5)27/h14-15,26-27H,10-13H2,1-9H3
InChIKeyKIRLISNMYQHMHA-UHFFFAOYSA-N
MW422.38 g/mol
LogP2.05
Rot. Bonds8

About 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-6-morpholin-4-yl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol

3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-6-morpholin-4-yl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol (PubChem CID 90671199) has the molecular formula C22H39BN2O5 and a molecular weight of 422.38 g/mol. Its IUPAC name is 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-6-morpholin-4-yl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-6-morpholin-4-yl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol
PubChem CID90671199
Molecular FormulaC22H39BN2O5
Molecular Weight422.38 g/mol
Exact Mass422.30
IUPAC Name3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-6-morpholin-4-yl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol
SMILESCc1cc(B(OC(C)(C)C(C)(C)O)OC(C)(C)C(C)(C)O)cnc1N1CCOCC1
InChIInChI=1S/C22H39BN2O5/c1-16-14-17(15-24-18(16)25-10-12-28-13-11-25)23(29-21(6,7)19(2,3)26)30-22(8,9)20(4,5)27/h14-15,26-27H,10-13H2,1-9H3
InChIKeyKIRLISNMYQHMHA-UHFFFAOYSA-N
XLogP2.05
TPSA84.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-6-morpholin-4-yl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol?
The IUPAC name of 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-6-morpholin-4-yl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol (CID 90671199) is 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-6-morpholin-4-yl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-6-morpholin-4-yl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol?
The canonical SMILES for 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-6-morpholin-4-yl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol is Cc1cc(B(OC(C)(C)C(C)(C)O)OC(C)(C)C(C)(C)O)cnc1N1CCOCC1.
What is the InChIKey of 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-6-morpholin-4-yl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol?
The InChIKey is KIRLISNMYQHMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39BN2O5/c1-16-14-17(15-24-18(16)25-10-12-28-13-11-25)23(29-21(6,7)19(2,3)26)30-22(8,9)20(4,5)27/h14-15,26-27H,10-13H2,1-9H3.
What are the key properties of 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-6-morpholin-4-yl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol?
3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-6-morpholin-4-yl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol has a molecular weight of 422.38 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-6-morpholin-4-yl-3-pyridinyl)boranyl]oxy-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 90671199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).