6-[2-[4-[1-[(3-cyclohexyloxyphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid

C31H37N3O5 — CID 16747034

IUPAC6-[2-[4-[1-[(3-cyclohexyloxyphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2cnc(C(=O)CCCC3CCN(Cc4cccc(OC5CCCCC5)c4)CC3)o2)n1
InChIInChI=1S/C31H37N3O5/c35-28(30-32-20-29(39-30)26-12-6-13-27(33-26)31(36)37)14-5-7-22-15-17-34(18-16-22)21-23-8-4-11-25(19-23)38-24-9-2-1-3-10-24/h4,6,8,11-13,19-20,22,24H,1-3,5,7,9-10,14-18,21H2,(H,36,37)
InChIKeyCGLMTXCODXTCQY-UHFFFAOYSA-N
MW531.65 g/mol
LogP6.41
Rot. Bonds11

About 6-[2-[4-[1-[(3-cyclohexyloxyphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid

6-[2-[4-[1-[(3-cyclohexyloxyphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid (PubChem CID 16747034) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is 6-[2-[4-[1-[(3-cyclohexyloxyphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[4-[1-[(3-cyclohexyloxyphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid
PubChem CID16747034
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Name6-[2-[4-[1-[(3-cyclohexyloxyphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2cnc(C(=O)CCCC3CCN(Cc4cccc(OC5CCCCC5)c4)CC3)o2)n1
InChIInChI=1S/C31H37N3O5/c35-28(30-32-20-29(39-30)26-12-6-13-27(33-26)31(36)37)14-5-7-22-15-17-34(18-16-22)21-23-8-4-11-25(19-23)38-24-9-2-1-3-10-24/h4,6,8,11-13,19-20,22,24H,1-3,5,7,9-10,14-18,21H2,(H,36,37)
InChIKeyCGLMTXCODXTCQY-UHFFFAOYSA-N
XLogP6.41
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[1-[(3-cyclohexyloxyphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[2-[4-[1-[(3-cyclohexyloxyphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid (CID 16747034) is 6-[2-[4-[1-[(3-cyclohexyloxyphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[4-[1-[(3-cyclohexyloxyphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-[4-[1-[(3-cyclohexyloxyphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(-c2cnc(C(=O)CCCC3CCN(Cc4cccc(OC5CCCCC5)c4)CC3)o2)n1.
What is the InChIKey of 6-[2-[4-[1-[(3-cyclohexyloxyphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid?
The InChIKey is CGLMTXCODXTCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c35-28(30-32-20-29(39-30)26-12-6-13-27(33-26)31(36)37)14-5-7-22-15-17-34(18-16-22)21-23-8-4-11-25(19-23)38-24-9-2-1-3-10-24/h4,6,8,11-13,19-20,22,24H,1-3,5,7,9-10,14-18,21H2,(H,36,37).
What are the key properties of 6-[2-[4-[1-[(3-cyclohexyloxyphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid?
6-[2-[4-[1-[(3-cyclohexyloxyphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid has a molecular weight of 531.65 g/mol, XLogP of 6.41, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[1-[(3-cyclohexyloxyphenyl)methyl]piperidin-4-yl]butanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 16747034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).