4-[(2-chloroquinolin-3-yl)methyl]-1-methylpiperazin-2-one

C15H16ClN3O — CID 64679888

IUPAC4-[(2-chloroquinolin-3-yl)methyl]-1-methylpiperazin-2-one
SMILESCN1CCN(Cc2cc3ccccc3nc2Cl)CC1=O
InChIInChI=1S/C15H16ClN3O/c1-18-6-7-19(10-14(18)20)9-12-8-11-4-2-3-5-13(11)17-15(12)16/h2-5,8H,6-7,9-10H2,1H3
InChIKeyJOEGCVBBNSILDS-UHFFFAOYSA-N
MW289.77 g/mol
LogP2.16
Rot. Bonds2

About 4-[(2-chloroquinolin-3-yl)methyl]-1-methylpiperazin-2-one

4-[(2-chloroquinolin-3-yl)methyl]-1-methylpiperazin-2-one (PubChem CID 64679888) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is 4-[(2-chloroquinolin-3-yl)methyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[(2-chloroquinolin-3-yl)methyl]-1-methylpiperazin-2-one
PubChem CID64679888
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name4-[(2-chloroquinolin-3-yl)methyl]-1-methylpiperazin-2-one
SMILESCN1CCN(Cc2cc3ccccc3nc2Cl)CC1=O
InChIInChI=1S/C15H16ClN3O/c1-18-6-7-19(10-14(18)20)9-12-8-11-4-2-3-5-13(11)17-15(12)16/h2-5,8H,6-7,9-10H2,1H3
InChIKeyJOEGCVBBNSILDS-UHFFFAOYSA-N
XLogP2.16
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloroquinolin-3-yl)methyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[(2-chloroquinolin-3-yl)methyl]-1-methylpiperazin-2-one (CID 64679888) is 4-[(2-chloroquinolin-3-yl)methyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[(2-chloroquinolin-3-yl)methyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[(2-chloroquinolin-3-yl)methyl]-1-methylpiperazin-2-one is CN1CCN(Cc2cc3ccccc3nc2Cl)CC1=O.
What is the InChIKey of 4-[(2-chloroquinolin-3-yl)methyl]-1-methylpiperazin-2-one?
The InChIKey is JOEGCVBBNSILDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c1-18-6-7-19(10-14(18)20)9-12-8-11-4-2-3-5-13(11)17-15(12)16/h2-5,8H,6-7,9-10H2,1H3.
What are the key properties of 4-[(2-chloroquinolin-3-yl)methyl]-1-methylpiperazin-2-one?
4-[(2-chloroquinolin-3-yl)methyl]-1-methylpiperazin-2-one has a molecular weight of 289.77 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloroquinolin-3-yl)methyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 64679888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).