(3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid

C21H29N3O4 — CID 56885508

IUPAC(3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
SMILESCc1ccccc1CC(=O)N1C[C@@H](C(=O)O)C[C@@H](C(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C21H29N3O4/c1-15-5-3-4-6-16(15)12-19(25)24-13-17(11-18(14-24)21(27)28)20(26)23-9-7-22(2)8-10-23/h3-6,17-18H,7-14H2,1-2H3,(H,27,28)/t17-,18+/m1/s1
InChIKeyVXSIEONGSRDJAK-MSOLQXFVSA-N
MW387.48 g/mol
LogP0.86
Rot. Bonds4

About (3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid

(3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid (PubChem CID 56885508) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is (3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
PubChem CID56885508
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name(3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
SMILESCc1ccccc1CC(=O)N1C[C@@H](C(=O)O)C[C@@H](C(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C21H29N3O4/c1-15-5-3-4-6-16(15)12-19(25)24-13-17(11-18(14-24)21(27)28)20(26)23-9-7-22(2)8-10-23/h3-6,17-18H,7-14H2,1-2H3,(H,27,28)/t17-,18+/m1/s1
InChIKeyVXSIEONGSRDJAK-MSOLQXFVSA-N
XLogP0.86
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
CID 56873794
1-methyl-4-[2-(2-methylphenyl)acetyl]-1,4-diazepane-6-carboxamide
CID 127247811
2-(2-methylphenyl)-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]ethanone
CID 119763352
2-(2-methylphenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 17145715
2-methyl-1-[2-(2-methylphenyl)acetyl]piperidine-4-carboxylic acid
CID 106742049
2-(2-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone
CID 119311728
2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid
CID 66545464
methyl 1-[2-(2-methylphenyl)acetyl]pyrrolidine-3-carboxylate
CID 113226248
2-(2-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 119311727
1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 51942632
1-(2-ethyl-6-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113186377
1-(4-cyclohexylpiperazin-1-yl)-2-(2-methylphenyl)ethanone
CID 17145729

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid (CID 56885508) is (3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid is Cc1ccccc1CC(=O)N1C[C@@H](C(=O)O)C[C@@H](C(=O)N2CCN(C)CC2)C1.
What is the InChIKey of (3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is VXSIEONGSRDJAK-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-15-5-3-4-6-16(15)12-19(25)24-13-17(11-18(14-24)21(27)28)20(26)23-9-7-22(2)8-10-23/h3-6,17-18H,7-14H2,1-2H3,(H,27,28)/t17-,18+/m1/s1.
What are the key properties of (3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid?
(3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[2-(2-methylphenyl)acetyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56885508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).