3-(2-hydroxyoxaborolan-4-yl)-5-(8-methoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-5-yl)pyridine

C22H26BNO4 — CID 174152763

IUPAC3-(2-hydroxyoxaborolan-4-yl)-5-(8-methoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-5-yl)pyridine
SMILESCOc1ccc(-c2cncc(C3COB(O)C3)c2)c2c1OC1(CCCC1)CC2
InChIInChI=1S/C22H26BNO4/c1-26-20-5-4-18(19-6-9-22(28-21(19)20)7-2-3-8-22)16-10-15(12-24-13-16)17-11-23(25)27-14-17/h4-5,10,12-13,17,25H,2-3,6-9,11,14H2,1H3
InChIKeyDTSYFXPDHOOYHJ-UHFFFAOYSA-N
MW379.27 g/mol
LogP3.99
Rot. Bonds3

About 3-(2-hydroxyoxaborolan-4-yl)-5-(8-methoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-5-yl)pyridine

3-(2-hydroxyoxaborolan-4-yl)-5-(8-methoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-5-yl)pyridine (PubChem CID 174152763) has the molecular formula C22H26BNO4 and a molecular weight of 379.27 g/mol. Its IUPAC name is 3-(2-hydroxyoxaborolan-4-yl)-5-(8-methoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-5-yl)pyridine.

Molecular Properties

Compound Name3-(2-hydroxyoxaborolan-4-yl)-5-(8-methoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-5-yl)pyridine
PubChem CID174152763
Molecular FormulaC22H26BNO4
Molecular Weight379.27 g/mol
Exact Mass379.20
IUPAC Name3-(2-hydroxyoxaborolan-4-yl)-5-(8-methoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-5-yl)pyridine
SMILESCOc1ccc(-c2cncc(C3COB(O)C3)c2)c2c1OC1(CCCC1)CC2
InChIInChI=1S/C22H26BNO4/c1-26-20-5-4-18(19-6-9-22(28-21(19)20)7-2-3-8-22)16-10-15(12-24-13-16)17-11-23(25)27-14-17/h4-5,10,12-13,17,25H,2-3,6-9,11,14H2,1H3
InChIKeyDTSYFXPDHOOYHJ-UHFFFAOYSA-N
XLogP3.99
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4R)-2-hydroxyoxaborolan-4-yl]-5-(7-methoxyspiro[3H-1-benzofuran-2,4'-thiane]-4-yl)pyridine
CID 174152806
3-(2-ethyl-8-methoxy-3,4-dihydro-2H-chromen-5-yl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
CID 174152760
3-(3-cyclopropyloxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
CID 151851952
2-(2-hydroxyoxaborolan-4-yl)-6-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)pyridine
CID 174152744
4-[5-(2-hydroxyoxaborolan-4-yl)-3-pyridinyl]-7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 171049123
3-ethoxy-5-[5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-pyridinyl]-2-methoxybenzonitrile
CID 156778893
3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine
CID 156778802
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine
CID 156778759
(4R)-4-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane
CID 156900450
5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine
CID 156900461
(4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane
CID 156900453
[4-[(4R)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)-2-pyridinyl]methanol
CID 156778870

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyoxaborolan-4-yl)-5-(8-methoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-5-yl)pyridine?
The IUPAC name of 3-(2-hydroxyoxaborolan-4-yl)-5-(8-methoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-5-yl)pyridine (CID 174152763) is 3-(2-hydroxyoxaborolan-4-yl)-5-(8-methoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-5-yl)pyridine.
What is the SMILES notation for 3-(2-hydroxyoxaborolan-4-yl)-5-(8-methoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-5-yl)pyridine?
The canonical SMILES for 3-(2-hydroxyoxaborolan-4-yl)-5-(8-methoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-5-yl)pyridine is COc1ccc(-c2cncc(C3COB(O)C3)c2)c2c1OC1(CCCC1)CC2.
What is the InChIKey of 3-(2-hydroxyoxaborolan-4-yl)-5-(8-methoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-5-yl)pyridine?
The InChIKey is DTSYFXPDHOOYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BNO4/c1-26-20-5-4-18(19-6-9-22(28-21(19)20)7-2-3-8-22)16-10-15(12-24-13-16)17-11-23(25)27-14-17/h4-5,10,12-13,17,25H,2-3,6-9,11,14H2,1H3.
What are the key properties of 3-(2-hydroxyoxaborolan-4-yl)-5-(8-methoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-5-yl)pyridine?
3-(2-hydroxyoxaborolan-4-yl)-5-(8-methoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-5-yl)pyridine has a molecular weight of 379.27 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyoxaborolan-4-yl)-5-(8-methoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-5-yl)pyridine is sourced from PubChem (CID 174152763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).