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

C34H31N3O5 — CID 52917768

IUPAC3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
SMILESCc1c(C(=O)Nc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C34H31N3O5/c1-22-29-19-25(24-6-3-2-4-7-24)10-12-30(29)42-32(22)33(38)36-27-11-13-31(35-20-27)37-16-14-23(15-17-37)21-41-28-9-5-8-26(18-28)34(39)40/h2-13,18-20,23H,14-17,21H2,1H3,(H,36,38)(H,39,40)
InChIKeyMXPRNVBVWZYUBT-UHFFFAOYSA-N
MW561.64 g/mol
LogP7.05
Rot. Bonds8

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

3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (PubChem CID 52917768) has the molecular formula C34H31N3O5 and a molecular weight of 561.64 g/mol. Its IUPAC name is 3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
PubChem CID52917768
Molecular FormulaC34H31N3O5
Molecular Weight561.64 g/mol
Exact Mass561.23
IUPAC Name3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
SMILESCc1c(C(=O)Nc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C34H31N3O5/c1-22-29-19-25(24-6-3-2-4-7-24)10-12-30(29)42-32(22)33(38)36-27-11-13-31(35-20-27)37-16-14-23(15-17-37)21-41-28-9-5-8-26(18-28)34(39)40/h2-13,18-20,23H,14-17,21H2,1H3,(H,36,38)(H,39,40)
InChIKeyMXPRNVBVWZYUBT-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 3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (CID 52917768) is 3-[[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 3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[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(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3)cc12.
What is the InChIKey of 3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The InChIKey is MXPRNVBVWZYUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O5/c1-22-29-19-25(24-6-3-2-4-7-24)10-12-30(29)42-32(22)33(38)36-27-11-13-31(35-20-27)37-16-14-23(15-17-37)21-41-28-9-5-8-26(18-28)34(39)40/h2-13,18-20,23H,14-17,21H2,1H3,(H,36,38)(H,39,40).
What are the key properties of 3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
3-[[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 3-[[1-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 52917768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).