1-[2-[(2-chloroquinolin-3-yl)methylamino]phenyl]pyrrolidin-2-one

C20H18ClN3O — CID 31672379

IUPAC1-[2-[(2-chloroquinolin-3-yl)methylamino]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccccc1NCc1cc2ccccc2nc1Cl
InChIInChI=1S/C20H18ClN3O/c21-20-15(12-14-6-1-2-7-16(14)23-20)13-22-17-8-3-4-9-18(17)24-11-5-10-19(24)25/h1-4,6-9,12,22H,5,10-11,13H2
InChIKeyMQFBEFFFNPRKPF-UHFFFAOYSA-N
MW351.84 g/mol
LogP4.63
Rot. Bonds4

About 1-[2-[(2-chloroquinolin-3-yl)methylamino]phenyl]pyrrolidin-2-one

1-[2-[(2-chloroquinolin-3-yl)methylamino]phenyl]pyrrolidin-2-one (PubChem CID 31672379) has the molecular formula C20H18ClN3O and a molecular weight of 351.84 g/mol. Its IUPAC name is 1-[2-[(2-chloroquinolin-3-yl)methylamino]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[(2-chloroquinolin-3-yl)methylamino]phenyl]pyrrolidin-2-one
PubChem CID31672379
Molecular FormulaC20H18ClN3O
Molecular Weight351.84 g/mol
Exact Mass351.11
IUPAC Name1-[2-[(2-chloroquinolin-3-yl)methylamino]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccccc1NCc1cc2ccccc2nc1Cl
InChIInChI=1S/C20H18ClN3O/c21-20-15(12-14-6-1-2-7-16(14)23-20)13-22-17-8-3-4-9-18(17)24-11-5-10-19(24)25/h1-4,6-9,12,22H,5,10-11,13H2
InChIKeyMQFBEFFFNPRKPF-UHFFFAOYSA-N
XLogP4.63
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 54.63
H-Bond Donors ≤ 51
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 1-[2-[(2-chloroquinolin-3-yl)methylamino]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[(2-chloroquinolin-3-yl)methylamino]phenyl]pyrrolidin-2-one (CID 31672379) is 1-[2-[(2-chloroquinolin-3-yl)methylamino]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[(2-chloroquinolin-3-yl)methylamino]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[(2-chloroquinolin-3-yl)methylamino]phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccccc1NCc1cc2ccccc2nc1Cl.
What is the InChIKey of 1-[2-[(2-chloroquinolin-3-yl)methylamino]phenyl]pyrrolidin-2-one?
The InChIKey is MQFBEFFFNPRKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O/c21-20-15(12-14-6-1-2-7-16(14)23-20)13-22-17-8-3-4-9-18(17)24-11-5-10-19(24)25/h1-4,6-9,12,22H,5,10-11,13H2.
What are the key properties of 1-[2-[(2-chloroquinolin-3-yl)methylamino]phenyl]pyrrolidin-2-one?
1-[2-[(2-chloroquinolin-3-yl)methylamino]phenyl]pyrrolidin-2-one has a molecular weight of 351.84 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloroquinolin-3-yl)methylamino]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 31672379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).