4-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid

C34H31N3O5 — CID 52916959

IUPAC4-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
SMILESCc1c(C(=O)Nc2ccc(N3CCC(COc4ccc(C(=O)O)cc4)CC3)nc2)oc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C34H31N3O5/c1-22-29-19-26(24-5-3-2-4-6-24)9-13-30(29)42-32(22)33(38)36-27-10-14-31(35-20-27)37-17-15-23(16-18-37)21-41-28-11-7-25(8-12-28)34(39)40/h2-14,19-20,23H,15-18,21H2,1H3,(H,36,38)(H,39,40)
InChIKeyMBOKQVGKPHLGKG-UHFFFAOYSA-N
MW561.64 g/mol
LogP7.05
Rot. Bonds8

About 4-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid

4-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (PubChem CID 52916959) has the molecular formula C34H31N3O5 and a molecular weight of 561.64 g/mol. Its IUPAC name is 4-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
PubChem CID52916959
Molecular FormulaC34H31N3O5
Molecular Weight561.64 g/mol
Exact Mass561.23
IUPAC Name4-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
SMILESCc1c(C(=O)Nc2ccc(N3CCC(COc4ccc(C(=O)O)cc4)CC3)nc2)oc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C34H31N3O5/c1-22-29-19-26(24-5-3-2-4-6-24)9-13-30(29)42-32(22)33(38)36-27-10-14-31(35-20-27)37-17-15-23(16-18-37)21-41-28-11-7-25(8-12-28)34(39)40/h2-14,19-20,23H,15-18,21H2,1H3,(H,36,38)(H,39,40)
InChIKeyMBOKQVGKPHLGKG-UHFFFAOYSA-N
XLogP7.05
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (CID 52916959) is 4-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is Cc1c(C(=O)Nc2ccc(N3CCC(COc4ccc(C(=O)O)cc4)CC3)nc2)oc2ccc(-c3ccccc3)cc12.
What is the InChIKey of 4-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The InChIKey is MBOKQVGKPHLGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O5/c1-22-29-19-26(24-5-3-2-4-6-24)9-13-30(29)42-32(22)33(38)36-27-10-14-31(35-20-27)37-17-15-23(16-18-37)21-41-28-11-7-25(8-12-28)34(39)40/h2-14,19-20,23H,15-18,21H2,1H3,(H,36,38)(H,39,40).
What are the key properties of 4-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
4-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid has a molecular weight of 561.64 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 52916959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).