3-[5-(4-pyridin-3-yloxypiperidine-1-carbonyl)-2-pyridinyl]benzoic acid

C23H21N3O4 — CID 56738411

IUPAC3-[5-(4-pyridin-3-yloxypiperidine-1-carbonyl)-2-pyridinyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(C(=O)N3CCC(Oc4cccnc4)CC3)cn2)c1
InChIInChI=1S/C23H21N3O4/c27-22(26-11-8-19(9-12-26)30-20-5-2-10-24-15-20)18-6-7-21(25-14-18)16-3-1-4-17(13-16)23(28)29/h1-7,10,13-15,19H,8-9,11-12H2,(H,28,29)
InChIKeyROKAYTWBKWQOQX-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.53
Rot. Bonds5

About 3-[5-(4-pyridin-3-yloxypiperidine-1-carbonyl)-2-pyridinyl]benzoic acid

3-[5-(4-pyridin-3-yloxypiperidine-1-carbonyl)-2-pyridinyl]benzoic acid (PubChem CID 56738411) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-[5-(4-pyridin-3-yloxypiperidine-1-carbonyl)-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[5-(4-pyridin-3-yloxypiperidine-1-carbonyl)-2-pyridinyl]benzoic acid
PubChem CID56738411
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name3-[5-(4-pyridin-3-yloxypiperidine-1-carbonyl)-2-pyridinyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(C(=O)N3CCC(Oc4cccnc4)CC3)cn2)c1
InChIInChI=1S/C23H21N3O4/c27-22(26-11-8-19(9-12-26)30-20-5-2-10-24-15-20)18-6-7-21(25-14-18)16-3-1-4-17(13-16)23(28)29/h1-7,10,13-15,19H,8-9,11-12H2,(H,28,29)
InChIKeyROKAYTWBKWQOQX-UHFFFAOYSA-N
XLogP3.53
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(6-{2-[2-(4-Methyl-1-piperidinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274462
4-[(6-{2-[2-(1-Piperidinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274469
4-{[6-(2-{2-[1-Azepanyl]ethyl}-1-benzofuran-5-yl)-3-pyridinyl]carbonyl}morpholine
CID 22274472
4-[(6-{2-[2-(1-Pyrrolidinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274481
4-[(6-{2-[2-(4-Morpholinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274699
Methyl 6-(2-(3-(4-(phenoxymethyl)phenyl)propanoyl)oxazol-5-yl)pyridine-3-carboxylate
CID 24800519
6-(2-(3-(4-Phenoxyphenyl)propanoyl)oxazol-5-yl)pyridine-3-carboxylic acid
CID 24800865
6-(2-(3-(4-(Phenoxymethyl)phenyl)propanoyl)oxazol-5-yl)pyridine-3-carboxylic acid
CID 24801045
(6-{2-[2-((2R,6S)-2,6-Dimethyl-piperidin-1-yl)-ethyl]-benzofuran-5-yl}-pyridin-3-yl)-morpholin-4-yl-methanone
CID 44374769
3-[[[(1R)-1-(5-methylfuran-2-yl)propyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288253
US9546152, example 48
CID 74222754
US9546152, example 60
CID 74222941

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-pyridin-3-yloxypiperidine-1-carbonyl)-2-pyridinyl]benzoic acid?
The IUPAC name of 3-[5-(4-pyridin-3-yloxypiperidine-1-carbonyl)-2-pyridinyl]benzoic acid (CID 56738411) is 3-[5-(4-pyridin-3-yloxypiperidine-1-carbonyl)-2-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[5-(4-pyridin-3-yloxypiperidine-1-carbonyl)-2-pyridinyl]benzoic acid?
The canonical SMILES for 3-[5-(4-pyridin-3-yloxypiperidine-1-carbonyl)-2-pyridinyl]benzoic acid is O=C(O)c1cccc(-c2ccc(C(=O)N3CCC(Oc4cccnc4)CC3)cn2)c1.
What is the InChIKey of 3-[5-(4-pyridin-3-yloxypiperidine-1-carbonyl)-2-pyridinyl]benzoic acid?
The InChIKey is ROKAYTWBKWQOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c27-22(26-11-8-19(9-12-26)30-20-5-2-10-24-15-20)18-6-7-21(25-14-18)16-3-1-4-17(13-16)23(28)29/h1-7,10,13-15,19H,8-9,11-12H2,(H,28,29).
What are the key properties of 3-[5-(4-pyridin-3-yloxypiperidine-1-carbonyl)-2-pyridinyl]benzoic acid?
3-[5-(4-pyridin-3-yloxypiperidine-1-carbonyl)-2-pyridinyl]benzoic acid has a molecular weight of 403.44 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-pyridin-3-yloxypiperidine-1-carbonyl)-2-pyridinyl]benzoic acid is sourced from PubChem (CID 56738411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).