3-[[1-[5-(quinoline-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid

C28H26N4O4 — CID 56839506

IUPAC3-[[1-[5-(quinoline-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4ccc5ccccc5n4)cn3)CC2)c1
InChIInChI=1S/C28H26N4O4/c33-27(25-10-8-20-4-1-2-7-24(20)31-25)30-22-9-11-26(29-17-22)32-14-12-19(13-15-32)18-36-23-6-3-5-21(16-23)28(34)35/h1-11,16-17,19H,12-15,18H2,(H,30,33)(H,34,35)
InChIKeyUMOKFHVADDKEBJ-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.88
Rot. Bonds7

About 3-[[1-[5-(quinoline-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid

3-[[1-[5-(quinoline-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (PubChem CID 56839506) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 3-[[1-[5-(quinoline-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[1-[5-(quinoline-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
PubChem CID56839506
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name3-[[1-[5-(quinoline-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4ccc5ccccc5n4)cn3)CC2)c1
InChIInChI=1S/C28H26N4O4/c33-27(25-10-8-20-4-1-2-7-24(20)31-25)30-22-9-11-26(29-17-22)32-14-12-19(13-15-32)18-36-23-6-3-5-21(16-23)28(34)35/h1-11,16-17,19H,12-15,18H2,(H,30,33)(H,34,35)
InChIKeyUMOKFHVADDKEBJ-UHFFFAOYSA-N
XLogP4.88
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-(quinoline-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[1-[5-(quinoline-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (CID 56839506) is 3-[[1-[5-(quinoline-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[1-[5-(quinoline-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[1-[5-(quinoline-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is O=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4ccc5ccccc5n4)cn3)CC2)c1.
What is the InChIKey of 3-[[1-[5-(quinoline-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The InChIKey is UMOKFHVADDKEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c33-27(25-10-8-20-4-1-2-7-24(20)31-25)30-22-9-11-26(29-17-22)32-14-12-19(13-15-32)18-36-23-6-3-5-21(16-23)28(34)35/h1-11,16-17,19H,12-15,18H2,(H,30,33)(H,34,35).
What are the key properties of 3-[[1-[5-(quinoline-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
3-[[1-[5-(quinoline-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid has a molecular weight of 482.54 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[5-(quinoline-2-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 56839506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).