(3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid

C22H23N3O4 — CID 56901560

IUPAC(3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)NCc2ccccn2)CN(Cc2cc3ccccc3o2)C1
InChIInChI=1S/C22H23N3O4/c26-21(24-11-18-6-3-4-8-23-18)16-9-17(22(27)28)13-25(12-16)14-19-10-15-5-1-2-7-20(15)29-19/h1-8,10,16-17H,9,11-14H2,(H,24,26)(H,27,28)/t16-,17+/m1/s1
InChIKeyQODDHNGYCIZNGS-SJORKVTESA-N
MW393.44 g/mol
LogP2.67
Rot. Bonds6

About (3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid

(3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 56901560) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID56901560
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)NCc2ccccn2)CN(Cc2cc3ccccc3o2)C1
InChIInChI=1S/C22H23N3O4/c26-21(24-11-18-6-3-4-8-23-18)16-9-17(22(27)28)13-25(12-16)14-19-10-15-5-1-2-7-20(15)29-19/h1-8,10,16-17H,9,11-14H2,(H,24,26)(H,27,28)/t16-,17+/m1/s1
InChIKeyQODDHNGYCIZNGS-SJORKVTESA-N
XLogP2.67
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5S)-1-benzyl-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56875384
(3R,5S)-1-(cyclopropylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 133114419
(3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56897235
(1S)-N-(pyridin-2-ylmethyl)cyclohex-3-ene-1-carboxamide
CID 35511492
(3S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 25289818
cis-(1R,3S)-3-(2-pyridin-2-ylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 74235631
(2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40635560
N-(pyridin-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 56832240
N-(1-benzofuran-2-ylmethyl)-1-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 126777983
5-oxo-1-(2-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113186549
1-naphthalen-2-ylsulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 2985293
4-N-cyclopropyl-1-N-(pyridin-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109144683

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid (CID 56901560) is (3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1C[C@@H](C(=O)NCc2ccccn2)CN(Cc2cc3ccccc3o2)C1.
What is the InChIKey of (3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is QODDHNGYCIZNGS-SJORKVTESA-N. The full InChI is InChI=1S/C22H23N3O4/c26-21(24-11-18-6-3-4-8-23-18)16-9-17(22(27)28)13-25(12-16)14-19-10-15-5-1-2-7-20(15)29-19/h1-8,10,16-17H,9,11-14H2,(H,24,26)(H,27,28)/t16-,17+/m1/s1.
What are the key properties of (3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
(3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 393.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56901560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).