bis[2-(bromomethyl)-6-methoxy-1,5-naphthyridin-4-yl]methanone;(1R)-2-bromo-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol

C32H27Br3N6O5 — CID 68806481

IUPACbis[2-(bromomethyl)-6-methoxy-1,5-naphthyridin-4-yl]methanone;(1R)-2-bromo-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol
SMILESCOc1ccc2nc(CBr)cc(C(=O)c3cc(CBr)nc4ccc(OC)nc34)c2n1.COc1ccc2nccc([C@@H](O)CBr)c2n1
InChIInChI=1S/C21H16Br2N4O3.C11H11BrN2O2/c1-29-17-5-3-15-19(26-17)13(7-11(9-22)24-15)21(28)14-8-12(10-23)25-16-4-6-18(30-2)27-20(14)16;1-16-10-3-2-8-11(14-10)7(4-5-13-8)9(15)6-12/h3-8H,9-10H2,1-2H3;2-5,9,15H,6H2,1H3/t;9-/m.0/s1
InChIKeyFXVBNNPRQUEFIN-NPULLEENSA-N
MW815.32 g/mol
LogP6.68
Rot. Bonds9

About bis[2-(bromomethyl)-6-methoxy-1,5-naphthyridin-4-yl]methanone;(1R)-2-bromo-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol

bis[2-(bromomethyl)-6-methoxy-1,5-naphthyridin-4-yl]methanone;(1R)-2-bromo-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol (PubChem CID 68806481) has the molecular formula C32H27Br3N6O5 and a molecular weight of 815.32 g/mol. Its IUPAC name is bis[2-(bromomethyl)-6-methoxy-1,5-naphthyridin-4-yl]methanone;(1R)-2-bromo-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol.

Molecular Properties

Compound Namebis[2-(bromomethyl)-6-methoxy-1,5-naphthyridin-4-yl]methanone;(1R)-2-bromo-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol
PubChem CID68806481
Molecular FormulaC32H27Br3N6O5
Molecular Weight815.32 g/mol
Exact Mass811.96
IUPAC Namebis[2-(bromomethyl)-6-methoxy-1,5-naphthyridin-4-yl]methanone;(1R)-2-bromo-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol
SMILESCOc1ccc2nc(CBr)cc(C(=O)c3cc(CBr)nc4ccc(OC)nc34)c2n1.COc1ccc2nccc([C@@H](O)CBr)c2n1
InChIInChI=1S/C21H16Br2N4O3.C11H11BrN2O2/c1-29-17-5-3-15-19(26-17)13(7-11(9-22)24-15)21(28)14-8-12(10-23)25-16-4-6-18(30-2)27-20(14)16;1-16-10-3-2-8-11(14-10)7(4-5-13-8)9(15)6-12/h3-8H,9-10H2,1-2H3;2-5,9,15H,6H2,1H3/t;9-/m.0/s1
InChIKeyFXVBNNPRQUEFIN-NPULLEENSA-N
XLogP6.68
TPSA142.33 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.32
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-(bromomethyl)-6-methoxy-1,5-naphthyridin-4-yl]methanone;(1R)-2-bromo-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The IUPAC name of bis[2-(bromomethyl)-6-methoxy-1,5-naphthyridin-4-yl]methanone;(1R)-2-bromo-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol (CID 68806481) is bis[2-(bromomethyl)-6-methoxy-1,5-naphthyridin-4-yl]methanone;(1R)-2-bromo-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol.
What is the SMILES notation for bis[2-(bromomethyl)-6-methoxy-1,5-naphthyridin-4-yl]methanone;(1R)-2-bromo-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The canonical SMILES for bis[2-(bromomethyl)-6-methoxy-1,5-naphthyridin-4-yl]methanone;(1R)-2-bromo-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol is COc1ccc2nc(CBr)cc(C(=O)c3cc(CBr)nc4ccc(OC)nc34)c2n1.COc1ccc2nccc([C@@H](O)CBr)c2n1.
What is the InChIKey of bis[2-(bromomethyl)-6-methoxy-1,5-naphthyridin-4-yl]methanone;(1R)-2-bromo-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The InChIKey is FXVBNNPRQUEFIN-NPULLEENSA-N. The full InChI is InChI=1S/C21H16Br2N4O3.C11H11BrN2O2/c1-29-17-5-3-15-19(26-17)13(7-11(9-22)24-15)21(28)14-8-12(10-23)25-16-4-6-18(30-2)27-20(14)16;1-16-10-3-2-8-11(14-10)7(4-5-13-8)9(15)6-12/h3-8H,9-10H2,1-2H3;2-5,9,15H,6H2,1H3/t;9-/m.0/s1.
What are the key properties of bis[2-(bromomethyl)-6-methoxy-1,5-naphthyridin-4-yl]methanone;(1R)-2-bromo-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol?
bis[2-(bromomethyl)-6-methoxy-1,5-naphthyridin-4-yl]methanone;(1R)-2-bromo-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol has a molecular weight of 815.32 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(bromomethyl)-6-methoxy-1,5-naphthyridin-4-yl]methanone;(1R)-2-bromo-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol is sourced from PubChem (CID 68806481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).