methyl 6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]pyridine-3-carboxylate;2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid

C52H49N5O9 — CID 158050965

IUPACmethyl 6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]pyridine-3-carboxylate;2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid
SMILESCOC(=O)c1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc(Oc3ccccc3)cc2)cn1
InChIInChI=1S/C33H31N3O5.C19H18N2O4/c1-24-30(35-33(40-24)27-8-4-2-5-9-27)18-19-39-31-17-14-26(20-34-31)22-36(23-32(37)38)21-25-12-15-29(16-13-25)41-28-10-6-3-7-11-28;1-13-16(21-18(25-13)14-6-4-3-5-7-14)10-11-24-17-9-8-15(12-20-17)19(22)23-2/h2-17,20H,18-19,21-23H2,1H3,(H,37,38);3-9,12H,10-11H2,1-2H3
InChIKeyFJMBXJNUCUHBDM-UHFFFAOYSA-N
MW887.99 g/mol
LogP10.00
Rot. Bonds19

About methyl 6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]pyridine-3-carboxylate;2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid

methyl 6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]pyridine-3-carboxylate;2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid (PubChem CID 158050965) has the molecular formula C52H49N5O9 and a molecular weight of 887.99 g/mol. Its IUPAC name is methyl 6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]pyridine-3-carboxylate;2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Namemethyl 6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]pyridine-3-carboxylate;2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid
PubChem CID158050965
Molecular FormulaC52H49N5O9
Molecular Weight887.99 g/mol
Exact Mass887.35
IUPAC Namemethyl 6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]pyridine-3-carboxylate;2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid
SMILESCOC(=O)c1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc(Oc3ccccc3)cc2)cn1
InChIInChI=1S/C33H31N3O5.C19H18N2O4/c1-24-30(35-33(40-24)27-8-4-2-5-9-27)18-19-39-31-17-14-26(20-34-31)22-36(23-32(37)38)21-25-12-15-29(16-13-25)41-28-10-6-3-7-11-28;1-13-16(21-18(25-13)14-6-4-3-5-7-14)10-11-24-17-9-8-15(12-20-17)19(22)23-2/h2-17,20H,18-19,21-23H2,1H3,(H,37,38);3-9,12H,10-11H2,1-2H3
InChIKeyFJMBXJNUCUHBDM-UHFFFAOYSA-N
XLogP10.00
TPSA172.37 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.99
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze methyl 6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]pyridine-3-carboxylate;2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-pyrrol-1-yl-propionic acid
CID 9866595
3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-3-carbonyl)anilino]propanoic acid
CID 21700407
3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-4-carbonyl)anilino]propanoic acid
CID 21700419
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10392711
2-((4-(2-(5-Methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)(4-phenoxybenzyl)amino)acetic acid
CID 22087586
4-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrrole-3-carboxylic acid
CID 23402760
4-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrrole-3-carboxylic acid
CID 23402773
Methyl 6-(2-(3-(4-phenoxyphenyl)propanoyl)oxazol-5-yl)pyridine-3-carboxylate
CID 24800000
6-(2-(3-(4-Phenoxyphenyl)propanoyl)oxazol-5-yl)pyridine-3-carboxylic acid
CID 24800865
2-((6-(2-(2-(4-Methoxyphenyl)-5-methyloxazol-4-yl)ethoxy)pyridin-3-yl)methyl)-tetrahydrofuran-2-carboxylic acid
CID 44419760
Methyl ((6-(5-(4-((3-methylbut-2-en-1-yl)oxy)phenyl)oxazol-2-yl)pyridin-3-yl)methyl)-L-prolinate
CID 137635377
3-Methyl-2-((6-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)pyridin-3-yl)methyl)butanoic acid
CID 44419765

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]pyridine-3-carboxylate;2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid?
The IUPAC name of methyl 6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]pyridine-3-carboxylate;2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid (CID 158050965) is methyl 6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]pyridine-3-carboxylate;2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for methyl 6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]pyridine-3-carboxylate;2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for methyl 6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]pyridine-3-carboxylate;2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid is COC(=O)c1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc(Oc3ccccc3)cc2)cn1.
What is the InChIKey of methyl 6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]pyridine-3-carboxylate;2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid?
The InChIKey is FJMBXJNUCUHBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O5.C19H18N2O4/c1-24-30(35-33(40-24)27-8-4-2-5-9-27)18-19-39-31-17-14-26(20-34-31)22-36(23-32(37)38)21-25-12-15-29(16-13-25)41-28-10-6-3-7-11-28;1-13-16(21-18(25-13)14-6-4-3-5-7-14)10-11-24-17-9-8-15(12-20-17)19(22)23-2/h2-17,20H,18-19,21-23H2,1H3,(H,37,38);3-9,12H,10-11H2,1-2H3.
What are the key properties of methyl 6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]pyridine-3-carboxylate;2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid?
methyl 6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]pyridine-3-carboxylate;2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid has a molecular weight of 887.99 g/mol, XLogP of 10.00, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]pyridine-3-carboxylate;2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methyl-[(4-phenoxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 158050965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).