(3S)-4-[(2R)-2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one

C26H27N3O3 — CID 95811829

IUPAC(3S)-4-[(2R)-2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESCc1ccc(O[C@H](C)C(=O)N2CCNC(=O)[C@@H]2Cc2ccccc2-c2cccnc2)cc1
InChIInChI=1S/C26H27N3O3/c1-18-9-11-22(12-10-18)32-19(2)26(31)29-15-14-28-25(30)24(29)16-20-6-3-4-8-23(20)21-7-5-13-27-17-21/h3-13,17,19,24H,14-16H2,1-2H3,(H,28,30)/t19-,24+/m1/s1
InChIKeyIKDFKDCKIWJIBH-DVECYGJZSA-N
MW429.52 g/mol
LogP3.39
Rot. Bonds6

About (3S)-4-[(2R)-2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one

(3S)-4-[(2R)-2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one (PubChem CID 95811829) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (3S)-4-[(2R)-2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(2R)-2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one
PubChem CID95811829
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name(3S)-4-[(2R)-2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESCc1ccc(O[C@H](C)C(=O)N2CCNC(=O)[C@@H]2Cc2ccccc2-c2cccnc2)cc1
InChIInChI=1S/C26H27N3O3/c1-18-9-11-22(12-10-18)32-19(2)26(31)29-15-14-28-25(30)24(29)16-20-6-3-4-8-23(20)21-7-5-13-27-17-21/h3-13,17,19,24H,14-16H2,1-2H3,(H,28,30)/t19-,24+/m1/s1
InChIKeyIKDFKDCKIWJIBH-DVECYGJZSA-N
XLogP3.39
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-4-[(2R)-2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2R)-2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-4-[(2R)-2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one (CID 95811829) is (3S)-4-[(2R)-2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-[(2R)-2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-4-[(2R)-2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one is Cc1ccc(O[C@H](C)C(=O)N2CCNC(=O)[C@@H]2Cc2ccccc2-c2cccnc2)cc1.
What is the InChIKey of (3S)-4-[(2R)-2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The InChIKey is IKDFKDCKIWJIBH-DVECYGJZSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-18-9-11-22(12-10-18)32-19(2)26(31)29-15-14-28-25(30)24(29)16-20-6-3-4-8-23(20)21-7-5-13-27-17-21/h3-13,17,19,24H,14-16H2,1-2H3,(H,28,30)/t19-,24+/m1/s1.
What are the key properties of (3S)-4-[(2R)-2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one?
(3S)-4-[(2R)-2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one has a molecular weight of 429.52 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2R)-2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 95811829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).