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

C56H60BrN7O5 — CID 159989619

IUPAC3-(bromomethyl)-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;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
InChIInChI=1S/C30H34N4O3.C26H26BrN3O2/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/h4-13,18-19,22H,14-17,20-21H2,1-3H3;4-14,16,18H,15,17H2,1-3H3
InChIKeyOGTZHVTYDAHMPH-UHFFFAOYSA-N
MW991.04 g/mol
LogP12.07
Rot. Bonds17

About 3-(bromomethyl)-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;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;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 159989619) has the molecular formula C56H60BrN7O5 and a molecular weight of 991.04 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;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;4-[[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methyl]morpholine
PubChem CID159989619
Molecular FormulaC56H60BrN7O5
Molecular Weight991.04 g/mol
Exact Mass989.38
IUPAC Name3-(bromomethyl)-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;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
InChIInChI=1S/C30H34N4O3.C26H26BrN3O2/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/h4-13,18-19,22H,14-17,20-21H2,1-3H3;4-14,16,18H,15,17H2,1-3H3
InChIKeyOGTZHVTYDAHMPH-UHFFFAOYSA-N
XLogP12.07
TPSA134.55 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.04
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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;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;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;4-[[5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazol-3-yl]methyl]morpholine (CID 159989619) is 3-(bromomethyl)-5-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]-1,2-oxazole;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;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;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.
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;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 OGTZHVTYDAHMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3.C26H26BrN3O2/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/h4-13,18-19,22H,14-17,20-21H2,1-3H3;4-14,16,18H,15,17H2,1-3H3.
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;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;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 991.04 g/mol, XLogP of 12.07, 17 rotatable bonds, 0 hydrogen bond donors, and 12 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;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 159989619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).