(3S,5R)-1-(1H-imidazol-5-ylmethyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid

C17H21N5O3 — CID 56868443

IUPAC(3S,5R)-1-(1H-imidazol-5-ylmethyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)[C@@H]2C[C@H](C(=O)O)CN(Cc3cnc[nH]3)C2)cn1
InChIInChI=1S/C17H21N5O3/c1-11-2-3-14(6-19-11)21-16(23)12-4-13(17(24)25)8-22(7-12)9-15-5-18-10-20-15/h2-3,5-6,10,12-13H,4,7-9H2,1H3,(H,18,20)(H,21,23)(H,24,25)/t12-,13+/m1/s1
InChIKeyXUXRZTVAHHUYIA-OLZOCXBDSA-N
MW343.39 g/mol
LogP1.27
Rot. Bonds5

About (3S,5R)-1-(1H-imidazol-5-ylmethyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid

(3S,5R)-1-(1H-imidazol-5-ylmethyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 56868443) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is (3S,5R)-1-(1H-imidazol-5-ylmethyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-1-(1H-imidazol-5-ylmethyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID56868443
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name(3S,5R)-1-(1H-imidazol-5-ylmethyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)[C@@H]2C[C@H](C(=O)O)CN(Cc3cnc[nH]3)C2)cn1
InChIInChI=1S/C17H21N5O3/c1-11-2-3-14(6-19-11)21-16(23)12-4-13(17(24)25)8-22(7-12)9-15-5-18-10-20-15/h2-3,5-6,10,12-13H,4,7-9H2,1H3,(H,18,20)(H,21,23)(H,24,25)/t12-,13+/m1/s1
InChIKeyXUXRZTVAHHUYIA-OLZOCXBDSA-N
XLogP1.27
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5S)-1-(2-methylpropyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid
CID 56868089
(3S,5S)-5-[(6-methyl-3-pyridinyl)carbamoyl]-1-(oxan-4-yl)piperidine-3-carboxylic acid
CID 56889596
(3R,5S)-1-(2,2-dimethylpropyl)-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 133113152
(3R,5S)-1-[(1-ethylpyrazol-4-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 133134912
1-[(6-methyl-3-pyridinyl)methyl]azetidine-3-carboxylic acid
CID 104823904
(3R,5S)-5-[(4-fluorophenyl)carbamoyl]-1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 133132479
(6S)-1-acetyl-4-(1H-imidazol-5-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide
CID 124945058
N-(6-methyl-3-pyridinyl)-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)acetamide
CID 175759625
(3R,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(5-methylpyrazolidine-3-carbonyl)piperidine-3-carboxylic acid
CID 133124731
1-[(6-methyl-3-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 104823895
(6S)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 125016494
(3R,5S)-5-N-(6-methyl-3-pyridinyl)-3-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3,5-dicarboxamide
CID 72855349

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-(1H-imidazol-5-ylmethyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-1-(1H-imidazol-5-ylmethyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid (CID 56868443) is (3S,5R)-1-(1H-imidazol-5-ylmethyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-1-(1H-imidazol-5-ylmethyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-1-(1H-imidazol-5-ylmethyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid is Cc1ccc(NC(=O)[C@@H]2C[C@H](C(=O)O)CN(Cc3cnc[nH]3)C2)cn1.
What is the InChIKey of (3S,5R)-1-(1H-imidazol-5-ylmethyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is XUXRZTVAHHUYIA-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-11-2-3-14(6-19-11)21-16(23)12-4-13(17(24)25)8-22(7-12)9-15-5-18-10-20-15/h2-3,5-6,10,12-13H,4,7-9H2,1H3,(H,18,20)(H,21,23)(H,24,25)/t12-,13+/m1/s1.
What are the key properties of (3S,5R)-1-(1H-imidazol-5-ylmethyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid?
(3S,5R)-1-(1H-imidazol-5-ylmethyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 343.39 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-(1H-imidazol-5-ylmethyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 56868443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).