5-benzamido-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid

C23H28N4O3 — CID 95075744

IUPAC5-benzamido-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(Nc1cnc(N2CCC[C@H](CN3CCCC3)C2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C23H28N4O3/c28-22(18-8-2-1-3-9-18)25-19-13-20(23(29)30)21(24-14-19)27-12-6-7-17(16-27)15-26-10-4-5-11-26/h1-3,8-9,13-14,17H,4-7,10-12,15-16H2,(H,25,28)(H,29,30)/t17-/m1/s1
InChIKeyRJRSJPGJKAWZHX-QGZVFWFLSA-N
MW408.50 g/mol
LogP3.34
Rot. Bonds6

About 5-benzamido-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid

5-benzamido-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 95075744) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 5-benzamido-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-benzamido-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
PubChem CID95075744
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name5-benzamido-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(Nc1cnc(N2CCC[C@H](CN3CCCC3)C2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C23H28N4O3/c28-22(18-8-2-1-3-9-18)25-19-13-20(23(29)30)21(24-14-19)27-12-6-7-17(16-27)15-26-10-4-5-11-26/h1-3,8-9,13-14,17H,4-7,10-12,15-16H2,(H,25,28)(H,29,30)/t17-/m1/s1
InChIKeyRJRSJPGJKAWZHX-QGZVFWFLSA-N
XLogP3.34
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-fluorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 53094385
5-[(2-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 53094386
5-(ethylsulfonylamino)-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 93055596
5-[(3-fluorophenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 53024932
5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 53024930
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 53024935
5-[(2-fluorobenzoyl)amino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 94083685
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid
CID 95075646
3-benzamido-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 95064055
5-[(4-chlorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060890
5-[(3-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060894
2-(azepan-1-yl)-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53094075

Frequently Asked Questions

What is the IUPAC name of 5-benzamido-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-benzamido-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid (CID 95075744) is 5-benzamido-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-benzamido-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-benzamido-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid is O=C(Nc1cnc(N2CCC[C@H](CN3CCCC3)C2)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 5-benzamido-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is RJRSJPGJKAWZHX-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28N4O3/c28-22(18-8-2-1-3-9-18)25-19-13-20(23(29)30)21(24-14-19)27-12-6-7-17(16-27)15-26-10-4-5-11-26/h1-3,8-9,13-14,17H,4-7,10-12,15-16H2,(H,25,28)(H,29,30)/t17-/m1/s1.
What are the key properties of 5-benzamido-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?
5-benzamido-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 408.50 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzamido-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 95075744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).