3-(bromomethyl)-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methanol;4-[[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methyl]morpholine

C82H87BrN10O8 — CID 159136000

IUPAC3-(bromomethyl)-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methanol;4-[[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methyl]morpholine
SMILESCC(C)C(C)(c1ccc(-c2cc(CBr)no2)cc1)c1ccc(OCc2ccccn2)cn1.CC(C)C(C)(c1ccc(-c2cc(CN3CCOCC3)no2)cc1)c1ccc(OCc2ccccn2)cn1.CC(C)C(C)(c1ccc(-c2cc(CO)no2)cc1)c1ccc(OCc2ccccn2)cn1
InChIInChI=1S/C30H34N4O3.C26H26BrN3O2.C26H27N3O3/c1-22(2)30(3,29-12-11-27(19-32-29)36-21-25-6-4-5-13-31-25)24-9-7-23(8-10-24)28-18-26(33-37-28)20-34-14-16-35-17-15-34;1-18(2)26(3,20-9-7-19(8-10-20)24-14-22(15-27)30-32-24)25-12-11-23(16-29-25)31-17-21-6-4-5-13-28-21;1-18(2)26(3,20-9-7-19(8-10-20)24-14-22(16-30)29-32-24)25-12-11-23(15-28-25)31-17-21-6-4-5-13-27-21/h4-13,18-19,22H,14-17,20-21H2,1-3H3;4-14,16,18H,15,17H2,1-3H3;4-15,18,30H,16-17H2,1-3H3
InChIKeyKHMPOMUNNPRYBO-UHFFFAOYSA-N
MW1420.56 g/mol
LogP17.24
Rot. Bonds25

About 3-(bromomethyl)-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methanol;4-[[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methyl]morpholine

3-(bromomethyl)-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methanol;4-[[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methyl]morpholine (PubChem CID 159136000) has the molecular formula C82H87BrN10O8 and a molecular weight of 1420.56 g/mol. Its IUPAC name is 3-(bromomethyl)-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methanol;4-[[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methyl]morpholine.

Molecular Properties

Compound Name3-(bromomethyl)-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methanol;4-[[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methyl]morpholine
PubChem CID159136000
Molecular FormulaC82H87BrN10O8
Molecular Weight1420.56 g/mol
Exact Mass1418.59
IUPAC Name3-(bromomethyl)-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methanol;4-[[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methyl]morpholine
SMILESCC(C)C(C)(c1ccc(-c2cc(CBr)no2)cc1)c1ccc(OCc2ccccn2)cn1.CC(C)C(C)(c1ccc(-c2cc(CN3CCOCC3)no2)cc1)c1ccc(OCc2ccccn2)cn1.CC(C)C(C)(c1ccc(-c2cc(CO)no2)cc1)c1ccc(OCc2ccccn2)cn1
InChIInChI=1S/C30H34N4O3.C26H26BrN3O2.C26H27N3O3/c1-22(2)30(3,29-12-11-27(19-32-29)36-21-25-6-4-5-13-31-25)24-9-7-23(8-10-24)28-18-26(33-37-28)20-34-14-16-35-17-15-34;1-18(2)26(3,20-9-7-19(8-10-20)24-14-22(15-27)30-32-24)25-12-11-23(16-29-25)31-17-21-6-4-5-13-28-21;1-18(2)26(3,20-9-7-19(8-10-20)24-14-22(16-30)29-32-24)25-12-11-23(15-28-25)31-17-21-6-4-5-13-27-21/h4-13,18-19,22H,14-17,20-21H2,1-3H3;4-14,16,18H,15,17H2,1-3H3;4-15,18,30H,16-17H2,1-3H3
InChIKeyKHMPOMUNNPRYBO-UHFFFAOYSA-N
XLogP17.24
TPSA215.82 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001420.56
LogP ≤ 517.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methanol;4-[[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methanol;4-[[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methyl]morpholine?
The IUPAC name of 3-(bromomethyl)-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methanol;4-[[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methyl]morpholine (CID 159136000) is 3-(bromomethyl)-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methanol;4-[[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methyl]morpholine.
What is the SMILES notation for 3-(bromomethyl)-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methanol;4-[[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methyl]morpholine?
The canonical SMILES for 3-(bromomethyl)-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methanol;4-[[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methyl]morpholine is CC(C)C(C)(c1ccc(-c2cc(CBr)no2)cc1)c1ccc(OCc2ccccn2)cn1.CC(C)C(C)(c1ccc(-c2cc(CN3CCOCC3)no2)cc1)c1ccc(OCc2ccccn2)cn1.CC(C)C(C)(c1ccc(-c2cc(CO)no2)cc1)c1ccc(OCc2ccccn2)cn1.
What is the InChIKey of 3-(bromomethyl)-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methanol;4-[[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methyl]morpholine?
The InChIKey is KHMPOMUNNPRYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3.C26H26BrN3O2.C26H27N3O3/c1-22(2)30(3,29-12-11-27(19-32-29)36-21-25-6-4-5-13-31-25)24-9-7-23(8-10-24)28-18-26(33-37-28)20-34-14-16-35-17-15-34;1-18(2)26(3,20-9-7-19(8-10-20)24-14-22(15-27)30-32-24)25-12-11-23(16-29-25)31-17-21-6-4-5-13-28-21;1-18(2)26(3,20-9-7-19(8-10-20)24-14-22(16-30)29-32-24)25-12-11-23(15-28-25)31-17-21-6-4-5-13-27-21/h4-13,18-19,22H,14-17,20-21H2,1-3H3;4-14,16,18H,15,17H2,1-3H3;4-15,18,30H,16-17H2,1-3H3.
What are the key properties of 3-(bromomethyl)-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methanol;4-[[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methyl]morpholine?
3-(bromomethyl)-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methanol;4-[[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methyl]morpholine has a molecular weight of 1420.56 g/mol, XLogP of 17.24, 25 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methanol;4-[[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methyl]morpholine is sourced from PubChem (CID 159136000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).