3-[[1-[5-[2-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid

C32H29N3O6 — CID 148852346

IUPAC3-[[1-[5-[2-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid
SMILESCc1c(C(=O)Cc2ccc(N3CCC(OCc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ncco3)cc12
InChIInChI=1S/C32H29N3O6/c1-20-26-17-23(31-33-11-14-39-31)6-7-28(26)41-30(20)27(36)16-21-5-8-29(34-18-21)35-12-9-25(10-13-35)40-19-22-3-2-4-24(15-22)32(37)38/h2-8,11,14-15,17-18,25H,9-10,12-13,16,19H2,1H3,(H,37,38)
InChIKeyOXRUKBPITIUOTJ-UHFFFAOYSA-N
MW551.60 g/mol
LogP6.10
Rot. Bonds9

About 3-[[1-[5-[2-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid

3-[[1-[5-[2-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid (PubChem CID 148852346) has the molecular formula C32H29N3O6 and a molecular weight of 551.60 g/mol. Its IUPAC name is 3-[[1-[5-[2-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-[5-[2-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid
PubChem CID148852346
Molecular FormulaC32H29N3O6
Molecular Weight551.60 g/mol
Exact Mass551.21
IUPAC Name3-[[1-[5-[2-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid
SMILESCc1c(C(=O)Cc2ccc(N3CCC(OCc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ncco3)cc12
InChIInChI=1S/C32H29N3O6/c1-20-26-17-23(31-33-11-14-39-31)6-7-28(26)41-30(20)27(36)16-21-5-8-29(34-18-21)35-12-9-25(10-13-35)40-19-22-3-2-4-24(15-22)32(37)38/h2-8,11,14-15,17-18,25H,9-10,12-13,16,19H2,1H3,(H,37,38)
InChIKeyOXRUKBPITIUOTJ-UHFFFAOYSA-N
XLogP6.10
TPSA118.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-[2-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?
The IUPAC name of 3-[[1-[5-[2-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid (CID 148852346) is 3-[[1-[5-[2-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 3-[[1-[5-[2-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?
The canonical SMILES for 3-[[1-[5-[2-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid is Cc1c(C(=O)Cc2ccc(N3CCC(OCc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ncco3)cc12.
What is the InChIKey of 3-[[1-[5-[2-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?
The InChIKey is OXRUKBPITIUOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O6/c1-20-26-17-23(31-33-11-14-39-31)6-7-28(26)41-30(20)27(36)16-21-5-8-29(34-18-21)35-12-9-25(10-13-35)40-19-22-3-2-4-24(15-22)32(37)38/h2-8,11,14-15,17-18,25H,9-10,12-13,16,19H2,1H3,(H,37,38).
What are the key properties of 3-[[1-[5-[2-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?
3-[[1-[5-[2-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid has a molecular weight of 551.60 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[5-[2-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 148852346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).