(1-chloroisoquinolin-4-yl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone

C16H17ClN2O2 — CID 106766427

IUPAC(1-chloroisoquinolin-4-yl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2cnc(Cl)c3ccccc23)C1
InChIInChI=1S/C16H17ClN2O2/c1-16(21)7-4-8-19(10-16)15(20)13-9-18-14(17)12-6-3-2-5-11(12)13/h2-3,5-6,9,21H,4,7-8,10H2,1H3
InChIKeyNILAPPIJAHMQKR-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.88
Rot. Bonds1

About (1-chloroisoquinolin-4-yl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone

(1-chloroisoquinolin-4-yl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone (PubChem CID 106766427) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is (1-chloroisoquinolin-4-yl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(1-chloroisoquinolin-4-yl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
PubChem CID106766427
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name(1-chloroisoquinolin-4-yl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2cnc(Cl)c3ccccc23)C1
InChIInChI=1S/C16H17ClN2O2/c1-16(21)7-4-8-19(10-16)15(20)13-9-18-14(17)12-6-3-2-5-11(12)13/h2-3,5-6,9,21H,4,7-8,10H2,1H3
InChIKeyNILAPPIJAHMQKR-UHFFFAOYSA-N
XLogP2.88
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.88
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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Related Compounds

(1-chloroisoquinolin-4-yl)-(3-methylpiperidin-1-yl)methanone
CID 106765847
(1-chloroisoquinolin-4-yl)-(3-ethylpiperidin-1-yl)methanone
CID 106765973
(2,5-dichlorophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 113344075
(1-chloroisoquinolin-4-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 106766342
(2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406239
(3-hydroxy-3-methylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 115875110
(3-hydroxy-3-methylpyrrolidin-1-yl)-naphthalen-1-ylmethanone
CID 103726762
[2-(difluoromethoxy)phenyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115875311
(2-amino-5-bromo-4-pyridinyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114194040
(3-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone
CID 115875027
(4-hydroxy-4-methylazepan-1-yl)-(1-methylindol-3-yl)methanone
CID 107406447
(2-chloro-3-pyridinyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 106812646

Frequently Asked Questions

What is the IUPAC name of (1-chloroisoquinolin-4-yl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
The IUPAC name of (1-chloroisoquinolin-4-yl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone (CID 106766427) is (1-chloroisoquinolin-4-yl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (1-chloroisoquinolin-4-yl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
The canonical SMILES for (1-chloroisoquinolin-4-yl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone is CC1(O)CCCN(C(=O)c2cnc(Cl)c3ccccc23)C1.
What is the InChIKey of (1-chloroisoquinolin-4-yl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
The InChIKey is NILAPPIJAHMQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-16(21)7-4-8-19(10-16)15(20)13-9-18-14(17)12-6-3-2-5-11(12)13/h2-3,5-6,9,21H,4,7-8,10H2,1H3.
What are the key properties of (1-chloroisoquinolin-4-yl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
(1-chloroisoquinolin-4-yl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone has a molecular weight of 304.78 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloroisoquinolin-4-yl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 106766427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).