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

C17H19ClN2O — CID 104511613

IUPAC1-[(2-chloroquinolin-3-yl)methyl]-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(Cc2cc3ccccc3nc2Cl)C1
InChIInChI=1S/C17H19ClN2O/c1-2-5-12-8-16(21)20(10-12)11-14-9-13-6-3-4-7-15(13)19-17(14)18/h3-4,6-7,9,12H,2,5,8,10-11H2,1H3
InChIKeyINHGETAMNFICIW-UHFFFAOYSA-N
MW302.80 g/mol
LogP4.04
Rot. Bonds4

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

1-[(2-chloroquinolin-3-yl)methyl]-4-propylpyrrolidin-2-one (PubChem CID 104511613) has the molecular formula C17H19ClN2O and a molecular weight of 302.80 g/mol. Its IUPAC name is 1-[(2-chloroquinolin-3-yl)methyl]-4-propylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2-chloroquinolin-3-yl)methyl]-4-propylpyrrolidin-2-one
PubChem CID104511613
Molecular FormulaC17H19ClN2O
Molecular Weight302.80 g/mol
Exact Mass302.12
IUPAC Name1-[(2-chloroquinolin-3-yl)methyl]-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(Cc2cc3ccccc3nc2Cl)C1
InChIInChI=1S/C17H19ClN2O/c1-2-5-12-8-16(21)20(10-12)11-14-9-13-6-3-4-7-15(13)19-17(14)18/h3-4,6-7,9,12H,2,5,8,10-11H2,1H3
InChIKeyINHGETAMNFICIW-UHFFFAOYSA-N
XLogP4.04
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-[(4-propylpiperidin-1-yl)methyl]quinoline
CID 63479216
1-[(2-chloroquinolin-3-yl)methyl]-3-methylpyrrolidine-2,5-dione
CID 61237931
(4R)-1-(1H-indol-7-ylmethyl)-4-propylpyrrolidin-2-one
CID 93009561
1-(1H-indol-2-ylmethyl)-4-propylpyrrolidin-2-one
CID 67367403
1-[[2-(ethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-2-one
CID 104512683
1-[(2-chloroquinolin-3-yl)methyl]piperidine-2,6-dione
CID 60921459
2-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 104511863
4-propyl-1-[[2-(propylamino)-3-pyridinyl]methyl]pyrrolidin-2-one
CID 104512672
1-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-4-propylpyrrolidin-2-one
CID 104512673
1-[(2-methylsulfanylbenzimidazol-1-yl)methyl]-4-propylpyrrolidin-2-one
CID 11150842
1-[[4-(aminomethyl)phenyl]methyl]-4-propylpyrrolidin-2-one
CID 104510978
2-chloro-3-[(3,5-dimethylpiperazin-1-yl)methyl]quinoline
CID 63874080

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloroquinolin-3-yl)methyl]-4-propylpyrrolidin-2-one?
The IUPAC name of 1-[(2-chloroquinolin-3-yl)methyl]-4-propylpyrrolidin-2-one (CID 104511613) is 1-[(2-chloroquinolin-3-yl)methyl]-4-propylpyrrolidin-2-one.
What is the SMILES notation for 1-[(2-chloroquinolin-3-yl)methyl]-4-propylpyrrolidin-2-one?
The canonical SMILES for 1-[(2-chloroquinolin-3-yl)methyl]-4-propylpyrrolidin-2-one is CCCC1CC(=O)N(Cc2cc3ccccc3nc2Cl)C1.
What is the InChIKey of 1-[(2-chloroquinolin-3-yl)methyl]-4-propylpyrrolidin-2-one?
The InChIKey is INHGETAMNFICIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-2-5-12-8-16(21)20(10-12)11-14-9-13-6-3-4-7-15(13)19-17(14)18/h3-4,6-7,9,12H,2,5,8,10-11H2,1H3.
What are the key properties of 1-[(2-chloroquinolin-3-yl)methyl]-4-propylpyrrolidin-2-one?
1-[(2-chloroquinolin-3-yl)methyl]-4-propylpyrrolidin-2-one has a molecular weight of 302.80 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloroquinolin-3-yl)methyl]-4-propylpyrrolidin-2-one is sourced from PubChem (CID 104511613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).