6-[2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid

C28H31N3O7 — CID 24799113

IUPAC6-[2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(CCC(=O)c3ncc(-c4cccc(C(=O)O)n4)o3)cc2)CC1
InChIInChI=1S/C28H31N3O7/c1-28(2,3)38-27(35)31-15-13-20(14-16-31)36-19-10-7-18(8-11-19)9-12-23(32)25-29-17-24(37-25)21-5-4-6-22(30-21)26(33)34/h4-8,10-11,17,20H,9,12-16H2,1-3H3,(H,33,34)
InChIKeyBEMCGHGHKHRNSB-UHFFFAOYSA-N
MW521.57 g/mol
LogP5.03
Rot. Bonds8

About 6-[2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid

6-[2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid (PubChem CID 24799113) has the molecular formula C28H31N3O7 and a molecular weight of 521.57 g/mol. Its IUPAC name is 6-[2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid
PubChem CID24799113
Molecular FormulaC28H31N3O7
Molecular Weight521.57 g/mol
Exact Mass521.22
IUPAC Name6-[2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(CCC(=O)c3ncc(-c4cccc(C(=O)O)n4)o3)cc2)CC1
InChIInChI=1S/C28H31N3O7/c1-28(2,3)38-27(35)31-15-13-20(14-16-31)36-19-10-7-18(8-11-19)9-12-23(32)25-29-17-24(37-25)21-5-4-6-22(30-21)26(33)34/h4-8,10-11,17,20H,9,12-16H2,1-3H3,(H,33,34)
InChIKeyBEMCGHGHKHRNSB-UHFFFAOYSA-N
XLogP5.03
TPSA132.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid (CID 24799113) is 6-[2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC(Oc2ccc(CCC(=O)c3ncc(-c4cccc(C(=O)O)n4)o3)cc2)CC1.
What is the InChIKey of 6-[2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid?
The InChIKey is BEMCGHGHKHRNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O7/c1-28(2,3)38-27(35)31-15-13-20(14-16-31)36-19-10-7-18(8-11-19)9-12-23(32)25-29-17-24(37-25)21-5-4-6-22(30-21)26(33)34/h4-8,10-11,17,20H,9,12-16H2,1-3H3,(H,33,34).
What are the key properties of 6-[2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid?
6-[2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid has a molecular weight of 521.57 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 24799113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).