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

C21H23N3O4 — CID 56906230

IUPAC(3S,5R)-1-(2-phenylacetyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)NCc2cccnc2)CN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C21H23N3O4/c25-19(9-15-5-2-1-3-6-15)24-13-17(10-18(14-24)21(27)28)20(26)23-12-16-7-4-8-22-11-16/h1-8,11,17-18H,9-10,12-14H2,(H,23,26)(H,27,28)/t17-,18+/m1/s1
InChIKeyKPDQEUQISLZRKK-MSOLQXFVSA-N
MW381.43 g/mol
LogP1.49
Rot. Bonds6

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

(3S,5R)-1-(2-phenylacetyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 56906230) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (3S,5R)-1-(2-phenylacetyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-1-(2-phenylacetyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID56906230
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(3S,5R)-1-(2-phenylacetyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)NCc2cccnc2)CN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C21H23N3O4/c25-19(9-15-5-2-1-3-6-15)24-13-17(10-18(14-24)21(27)28)20(26)23-12-16-7-4-8-22-11-16/h1-8,11,17-18H,9-10,12-14H2,(H,23,26)(H,27,28)/t17-,18+/m1/s1
InChIKeyKPDQEUQISLZRKK-MSOLQXFVSA-N
XLogP1.49
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5R)-5-(pyridin-3-ylmethylcarbamoyl)-1-(1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid
CID 56910176
(3R,5S)-1-(3-methylsulfanylpropyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 133131815
1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
1-N-ethyl-5-phenyl-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 42865475
4-N-benzyl-1-N-(pyridin-3-ylmethyl)piperidine-1,4-dicarboxamide
CID 86911861
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
1-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3404052
(3R,5R)-1-(3-methoxypropanoyl)-5-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 133133155
4-N-phenyl-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148792
1-[2-(2-methoxyphenyl)acetyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 46600585
4-N-(pyridin-3-ylmethyl)piperidine-1,4-dicarboxamide
CID 71166492

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-(2-phenylacetyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-1-(2-phenylacetyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid (CID 56906230) is (3S,5R)-1-(2-phenylacetyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-1-(2-phenylacetyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-1-(2-phenylacetyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1C[C@@H](C(=O)NCc2cccnc2)CN(C(=O)Cc2ccccc2)C1.
What is the InChIKey of (3S,5R)-1-(2-phenylacetyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is KPDQEUQISLZRKK-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-19(9-15-5-2-1-3-6-15)24-13-17(10-18(14-24)21(27)28)20(26)23-12-16-7-4-8-22-11-16/h1-8,11,17-18H,9-10,12-14H2,(H,23,26)(H,27,28)/t17-,18+/m1/s1.
What are the key properties of (3S,5R)-1-(2-phenylacetyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
(3S,5R)-1-(2-phenylacetyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 381.43 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-(2-phenylacetyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56906230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).