2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine

C17H21BN2O4 — CID 156778851

IUPAC2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine
SMILESCCCOc1cc(-c2cncc([C@H]3COB(O)C3)n2)ccc1OC
InChIInChI=1S/C17H21BN2O4/c1-3-6-23-17-7-12(4-5-16(17)22-2)14-9-19-10-15(20-14)13-8-18(21)24-11-13/h4-5,7,9-10,13,21H,3,6,8,11H2,1-2H3/t13-/m1/s1
InChIKeyKMMRUMFLHSCURH-CYBMUJFWSA-N
MW328.18 g/mol
LogP2.54
Rot. Bonds6

About 2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine

2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine (PubChem CID 156778851) has the molecular formula C17H21BN2O4 and a molecular weight of 328.18 g/mol. Its IUPAC name is 2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine.

Molecular Properties

Compound Name2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine
PubChem CID156778851
Molecular FormulaC17H21BN2O4
Molecular Weight328.18 g/mol
Exact Mass328.16
IUPAC Name2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine
SMILESCCCOc1cc(-c2cncc([C@H]3COB(O)C3)n2)ccc1OC
InChIInChI=1S/C17H21BN2O4/c1-3-6-23-17-7-12(4-5-16(17)22-2)14-9-19-10-15(20-14)13-8-18(21)24-11-13/h4-5,7,9-10,13,21H,3,6,8,11H2,1-2H3/t13-/m1/s1
InChIKeyKMMRUMFLHSCURH-CYBMUJFWSA-N
XLogP2.54
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 52.54
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 2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine?
The IUPAC name of 2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine (CID 156778851) is 2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine.
What is the SMILES notation for 2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine?
The canonical SMILES for 2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine is CCCOc1cc(-c2cncc([C@H]3COB(O)C3)n2)ccc1OC.
What is the InChIKey of 2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine?
The InChIKey is KMMRUMFLHSCURH-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21BN2O4/c1-3-6-23-17-7-12(4-5-16(17)22-2)14-9-19-10-15(20-14)13-8-18(21)24-11-13/h4-5,7,9-10,13,21H,3,6,8,11H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine?
2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine has a molecular weight of 328.18 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine is sourced from PubChem (CID 156778851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).