1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione

C19H18ClN3O3 — CID 24993834

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(Cl)nc1
InChIInChI=1S/C19H18ClN3O3/c1-13-12-22(18(25)14-5-3-2-4-6-14)9-10-23(13)19(26)17(24)15-7-8-16(20)21-11-15/h2-8,11,13H,9-10,12H2,1H3/t13-/m1/s1
InChIKeyLAMZRZWHGHFWEF-CYBMUJFWSA-N
MW371.82 g/mol
LogP2.29
Rot. Bonds3

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione (PubChem CID 24993834) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione
PubChem CID24993834
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(Cl)nc1
InChIInChI=1S/C19H18ClN3O3/c1-13-12-22(18(25)14-5-3-2-4-6-14)9-10-23(13)19(26)17(24)15-7-8-16(20)21-11-15/h2-8,11,13H,9-10,12H2,1H3/t13-/m1/s1
InChIKeyLAMZRZWHGHFWEF-CYBMUJFWSA-N
XLogP2.29
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione with MolForge

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Launch Full Analysis

Related Compounds

1-(4-benzoyl-2-methylpiperazin-1-yl)propane-1,2-dione
CID 23568523
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethane-1,2-dione
CID 59007173
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione
CID 69413754
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1H-pyrrol-2-yl)phenyl]ethane-1,2-dione
CID 90920124
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione
CID 24994461
(6-chloro-3-pyridinyl)-(3-methylazetidin-1-yl)methanone
CID 162440321
1-(1,3-benzothiazol-2-yl)-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione
CID 11618118
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2,6-dichloro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]ethane-1,2-dione
CID 59007142
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 507783
(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
CID 68755834
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 22893807
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-bromoquinolin-2-yl)ethane-1,2-dione
CID 5280291

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione (CID 24993834) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(Cl)nc1.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione?
The InChIKey is LAMZRZWHGHFWEF-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18ClN3O3/c1-13-12-22(18(25)14-5-3-2-4-6-14)9-10-23(13)19(26)17(24)15-7-8-16(20)21-11-15/h2-8,11,13H,9-10,12H2,1H3/t13-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione has a molecular weight of 371.82 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione is sourced from PubChem (CID 24993834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).