(3S,5R)-5-(pyridin-3-ylmethylcarbamoyl)-1-(1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid

C18H20N4O4 — CID 56910176

IUPAC(3S,5R)-5-(pyridin-3-ylmethylcarbamoyl)-1-(1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)NCc2cccnc2)CN(C(=O)c2ccc[nH]2)C1
InChIInChI=1S/C18H20N4O4/c23-16(21-9-12-3-1-5-19-8-12)13-7-14(18(25)26)11-22(10-13)17(24)15-4-2-6-20-15/h1-6,8,13-14,20H,7,9-11H2,(H,21,23)(H,25,26)/t13-,14+/m1/s1
InChIKeyXAUPSXUMAUNKAT-KGLIPLIRSA-N
MW356.38 g/mol
LogP0.89
Rot. Bonds5

About (3S,5R)-5-(pyridin-3-ylmethylcarbamoyl)-1-(1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid

(3S,5R)-5-(pyridin-3-ylmethylcarbamoyl)-1-(1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid (PubChem CID 56910176) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is (3S,5R)-5-(pyridin-3-ylmethylcarbamoyl)-1-(1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-5-(pyridin-3-ylmethylcarbamoyl)-1-(1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid
PubChem CID56910176
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name(3S,5R)-5-(pyridin-3-ylmethylcarbamoyl)-1-(1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)NCc2cccnc2)CN(C(=O)c2ccc[nH]2)C1
InChIInChI=1S/C18H20N4O4/c23-16(21-9-12-3-1-5-19-8-12)13-7-14(18(25)26)11-22(10-13)17(24)15-4-2-6-20-15/h1-6,8,13-14,20H,7,9-11H2,(H,21,23)(H,25,26)/t13-,14+/m1/s1
InChIKeyXAUPSXUMAUNKAT-KGLIPLIRSA-N
XLogP0.89
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5R)-1-(2-phenylacetyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56906230
(3R,5S)-1-(3-methylsulfanylpropyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 133131815
1-N-ethyl-5-phenyl-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 42865475
1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
1-benzoyl-4-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42680157
1-N,1-N-dimethyl-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 47028623
4-N-benzyl-1-N-(pyridin-3-ylmethyl)piperidine-1,4-dicarboxamide
CID 86911861
4-N-(pyridin-3-ylmethyl)piperidine-1,4-dicarboxamide
CID 71166492
(3R)-1-(furan-2-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 32618175
(3R,5S)-1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 92995377

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(pyridin-3-ylmethylcarbamoyl)-1-(1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-5-(pyridin-3-ylmethylcarbamoyl)-1-(1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid (CID 56910176) is (3S,5R)-5-(pyridin-3-ylmethylcarbamoyl)-1-(1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-5-(pyridin-3-ylmethylcarbamoyl)-1-(1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-5-(pyridin-3-ylmethylcarbamoyl)-1-(1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1C[C@@H](C(=O)NCc2cccnc2)CN(C(=O)c2ccc[nH]2)C1.
What is the InChIKey of (3S,5R)-5-(pyridin-3-ylmethylcarbamoyl)-1-(1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is XAUPSXUMAUNKAT-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H20N4O4/c23-16(21-9-12-3-1-5-19-8-12)13-7-14(18(25)26)11-22(10-13)17(24)15-4-2-6-20-15/h1-6,8,13-14,20H,7,9-11H2,(H,21,23)(H,25,26)/t13-,14+/m1/s1.
What are the key properties of (3S,5R)-5-(pyridin-3-ylmethylcarbamoyl)-1-(1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid?
(3S,5R)-5-(pyridin-3-ylmethylcarbamoyl)-1-(1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 356.38 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(pyridin-3-ylmethylcarbamoyl)-1-(1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56910176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).