(1-chloroisoquinolin-4-yl)-(3-ethylpiperidin-1-yl)methanone

C17H19ClN2O — CID 106765973

IUPAC(1-chloroisoquinolin-4-yl)-(3-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCN(C(=O)c2cnc(Cl)c3ccccc23)C1
InChIInChI=1S/C17H19ClN2O/c1-2-12-6-5-9-20(11-12)17(21)15-10-19-16(18)14-8-4-3-7-13(14)15/h3-4,7-8,10,12H,2,5-6,9,11H2,1H3
InChIKeyGXHOIVPCXMFQFL-UHFFFAOYSA-N
MW302.81 g/mol
LogP4.15
Rot. Bonds2

About (1-chloroisoquinolin-4-yl)-(3-ethylpiperidin-1-yl)methanone

(1-chloroisoquinolin-4-yl)-(3-ethylpiperidin-1-yl)methanone (PubChem CID 106765973) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is (1-chloroisoquinolin-4-yl)-(3-ethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(1-chloroisoquinolin-4-yl)-(3-ethylpiperidin-1-yl)methanone
PubChem CID106765973
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name(1-chloroisoquinolin-4-yl)-(3-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCN(C(=O)c2cnc(Cl)c3ccccc23)C1
InChIInChI=1S/C17H19ClN2O/c1-2-12-6-5-9-20(11-12)17(21)15-10-19-16(18)14-8-4-3-7-13(14)15/h3-4,7-8,10,12H,2,5-6,9,11H2,1H3
InChIKeyGXHOIVPCXMFQFL-UHFFFAOYSA-N
XLogP4.15
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 54.15
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

(1-chloroisoquinolin-4-yl)-(3-methylpiperidin-1-yl)methanone
CID 106765847
(2-chloro-3-pyridinyl)-(3-ethylpiperidin-1-yl)methanone
CID 43430237
(1-chloroisoquinolin-4-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 106766342
(2-chloro-5-fluoro-3-pyridinyl)-(3-ethylpiperidin-1-yl)methanone
CID 113347117
2-(3-ethylpiperidine-1-carbonyl)benzoic acid
CID 43584267
(1-chloroisoquinolin-4-yl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 106766427
(3-ethylpiperidin-1-yl)-[2-(methylamino)phenyl]methanone
CID 61377467
(3-ethylpiperidin-1-yl)-[2-(5-phenyl-1,3-oxazol-2-yl)phenyl]methanone
CID 55654983
[3-(chloromethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 63392881
(5-bromo-2-chloro-3-pyridinyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 112697918
[3-(ethoxymethyl)piperidin-1-yl]-(4-methoxyquinolin-3-yl)methanone
CID 71983295
(3-ethylpiperidin-1-yl)-(2-hydroxy-3-methylphenyl)methanone
CID 43430135

Frequently Asked Questions

What is the IUPAC name of (1-chloroisoquinolin-4-yl)-(3-ethylpiperidin-1-yl)methanone?
The IUPAC name of (1-chloroisoquinolin-4-yl)-(3-ethylpiperidin-1-yl)methanone (CID 106765973) is (1-chloroisoquinolin-4-yl)-(3-ethylpiperidin-1-yl)methanone.
What is the SMILES notation for (1-chloroisoquinolin-4-yl)-(3-ethylpiperidin-1-yl)methanone?
The canonical SMILES for (1-chloroisoquinolin-4-yl)-(3-ethylpiperidin-1-yl)methanone is CCC1CCCN(C(=O)c2cnc(Cl)c3ccccc23)C1.
What is the InChIKey of (1-chloroisoquinolin-4-yl)-(3-ethylpiperidin-1-yl)methanone?
The InChIKey is GXHOIVPCXMFQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-2-12-6-5-9-20(11-12)17(21)15-10-19-16(18)14-8-4-3-7-13(14)15/h3-4,7-8,10,12H,2,5-6,9,11H2,1H3.
What are the key properties of (1-chloroisoquinolin-4-yl)-(3-ethylpiperidin-1-yl)methanone?
(1-chloroisoquinolin-4-yl)-(3-ethylpiperidin-1-yl)methanone has a molecular weight of 302.81 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloroisoquinolin-4-yl)-(3-ethylpiperidin-1-yl)methanone is sourced from PubChem (CID 106765973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).