[3-(oxan-2-yloxymethyl)-2-(5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)-4-pyridinyl]boronic acid

C19H22BN3O5 — CID 156718603

IUPAC[3-(oxan-2-yloxymethyl)-2-(5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)-4-pyridinyl]boronic acid
SMILESO=C1c2cccnc2CCN1c1nccc(B(O)O)c1COC1CCCCO1
InChIInChI=1S/C19H22BN3O5/c24-19-13-4-3-8-21-16(13)7-10-23(19)18-14(15(20(25)26)6-9-22-18)12-28-17-5-1-2-11-27-17/h3-4,6,8-9,17,25-26H,1-2,5,7,10-12H2
InChIKeyJDWZUDWFANAGRQ-UHFFFAOYSA-N
MW383.21 g/mol
LogP0.40
Rot. Bonds5

About [3-(oxan-2-yloxymethyl)-2-(5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)-4-pyridinyl]boronic acid

[3-(oxan-2-yloxymethyl)-2-(5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)-4-pyridinyl]boronic acid (PubChem CID 156718603) has the molecular formula C19H22BN3O5 and a molecular weight of 383.21 g/mol. Its IUPAC name is [3-(oxan-2-yloxymethyl)-2-(5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)-4-pyridinyl]boronic acid.

Molecular Properties

Compound Name[3-(oxan-2-yloxymethyl)-2-(5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)-4-pyridinyl]boronic acid
PubChem CID156718603
Molecular FormulaC19H22BN3O5
Molecular Weight383.21 g/mol
Exact Mass383.17
IUPAC Name[3-(oxan-2-yloxymethyl)-2-(5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)-4-pyridinyl]boronic acid
SMILESO=C1c2cccnc2CCN1c1nccc(B(O)O)c1COC1CCCCO1
InChIInChI=1S/C19H22BN3O5/c24-19-13-4-3-8-21-16(13)7-10-23(19)18-14(15(20(25)26)6-9-22-18)12-28-17-5-1-2-11-27-17/h3-4,6,8-9,17,25-26H,1-2,5,7,10-12H2
InChIKeyJDWZUDWFANAGRQ-UHFFFAOYSA-N
XLogP0.40
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(oxan-2-yloxymethyl)pyrimidine
CID 154401140
2,9-bis[2-(oxan-2-yloxy)ethyl]-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 101178662
1-tert-butyl-3-[[5-chloro-3-(oxan-2-yloxymethyl)-2-pyridinyl]methylidene]pyrrolo[2,3-b]pyridin-2-one
CID 78165025
4-[3-[[(2S)-oxan-2-yl]oxymethyl]-2-pyridinyl]piperidine-1-carboxylic acid
CID 57256417
3-chloro-2-(oxan-2-yloxymethyl)pyridine
CID 168944061
[2-[2-(oxan-2-yloxy)ethyl]phenyl]boronic acid
CID 23152918
tert-butyl 3-[[(2R)-oxan-2-yl]oxymethyl]pyrazolo[3,4-b]pyridine-1-carboxylate
CID 94840528
[3-(acetyloxymethyl)-2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid
CID 86684434
2-chloro-4-(oxan-2-yloxymethyl)pyridine
CID 86090104
(8R)-N-methyl-N-[2-[(2R)-oxan-2-yl]oxyethyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 100668970
4-(3-chloro-2-pyridinyl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 67072017
2-[[(2R)-1-[2-[(2R)-oxan-2-yl]oxyethyl]-5-oxopyrrolidin-2-yl]methylamino]isoindole-1,3-dione
CID 139606221

Frequently Asked Questions

What is the IUPAC name of [3-(oxan-2-yloxymethyl)-2-(5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)-4-pyridinyl]boronic acid?
The IUPAC name of [3-(oxan-2-yloxymethyl)-2-(5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)-4-pyridinyl]boronic acid (CID 156718603) is [3-(oxan-2-yloxymethyl)-2-(5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)-4-pyridinyl]boronic acid.
What is the SMILES notation for [3-(oxan-2-yloxymethyl)-2-(5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)-4-pyridinyl]boronic acid?
The canonical SMILES for [3-(oxan-2-yloxymethyl)-2-(5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)-4-pyridinyl]boronic acid is O=C1c2cccnc2CCN1c1nccc(B(O)O)c1COC1CCCCO1.
What is the InChIKey of [3-(oxan-2-yloxymethyl)-2-(5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)-4-pyridinyl]boronic acid?
The InChIKey is JDWZUDWFANAGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BN3O5/c24-19-13-4-3-8-21-16(13)7-10-23(19)18-14(15(20(25)26)6-9-22-18)12-28-17-5-1-2-11-27-17/h3-4,6,8-9,17,25-26H,1-2,5,7,10-12H2.
What are the key properties of [3-(oxan-2-yloxymethyl)-2-(5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)-4-pyridinyl]boronic acid?
[3-(oxan-2-yloxymethyl)-2-(5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)-4-pyridinyl]boronic acid has a molecular weight of 383.21 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxan-2-yloxymethyl)-2-(5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)-4-pyridinyl]boronic acid is sourced from PubChem (CID 156718603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).