5-acetamido-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid

C20H24N4O3 — CID 98747638

IUPAC5-acetamido-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC(=O)Nc1cnc(N2CCN(c3cccc(C)c3)[C@H](C)C2)c(C(=O)O)c1
InChIInChI=1S/C20H24N4O3/c1-13-5-4-6-17(9-13)24-8-7-23(12-14(24)2)19-18(20(26)27)10-16(11-21-19)22-15(3)25/h4-6,9-11,14H,7-8,12H2,1-3H3,(H,22,25)(H,26,27)/t14-/m1/s1
InChIKeyHNUIFVBXUBQXGL-CQSZACIVSA-N
MW368.44 g/mol
LogP2.76
Rot. Bonds4

About 5-acetamido-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid

5-acetamido-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 98747638) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 5-acetamido-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-acetamido-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID98747638
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name5-acetamido-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC(=O)Nc1cnc(N2CCN(c3cccc(C)c3)[C@H](C)C2)c(C(=O)O)c1
InChIInChI=1S/C20H24N4O3/c1-13-5-4-6-17(9-13)24-8-7-23(12-14(24)2)19-18(20(26)27)10-16(11-21-19)22-15(3)25/h4-6,9-11,14H,7-8,12H2,1-3H3,(H,22,25)(H,26,27)/t14-/m1/s1
InChIKeyHNUIFVBXUBQXGL-CQSZACIVSA-N
XLogP2.76
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-methylbenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 53094149
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 95075697
5-[(4-fluorobenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 98747636
5-(methanesulfonamido)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 92746310
2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 92746322
5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 92746313
5-[(3-fluorophenyl)sulfonylamino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 92746316
5-(ethylsulfonylamino)-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 163333124
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 92877321
5-[(4-fluorophenyl)sulfonylamino]-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 92887947
2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid
CID 46363057
5-[(4-methylbenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060671

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-acetamido-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid (CID 98747638) is 5-acetamido-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-acetamido-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-acetamido-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid is CC(=O)Nc1cnc(N2CCN(c3cccc(C)c3)[C@H](C)C2)c(C(=O)O)c1.
What is the InChIKey of 5-acetamido-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is HNUIFVBXUBQXGL-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-13-5-4-6-17(9-13)24-8-7-23(12-14(24)2)19-18(20(26)27)10-16(11-21-19)22-15(3)25/h4-6,9-11,14H,7-8,12H2,1-3H3,(H,22,25)(H,26,27)/t14-/m1/s1.
What are the key properties of 5-acetamido-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid?
5-acetamido-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 368.44 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 98747638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).