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

C16H17ClN2O — CID 106765847

IUPAC(1-chloroisoquinolin-4-yl)-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cnc(Cl)c3ccccc23)C1
InChIInChI=1S/C16H17ClN2O/c1-11-5-4-8-19(10-11)16(20)14-9-18-15(17)13-7-3-2-6-12(13)14/h2-3,6-7,9,11H,4-5,8,10H2,1H3
InChIKeyNRUJDMBDENNGBC-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.76
Rot. Bonds1

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

(1-chloroisoquinolin-4-yl)-(3-methylpiperidin-1-yl)methanone (PubChem CID 106765847) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is (1-chloroisoquinolin-4-yl)-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(1-chloroisoquinolin-4-yl)-(3-methylpiperidin-1-yl)methanone
PubChem CID106765847
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name(1-chloroisoquinolin-4-yl)-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cnc(Cl)c3ccccc23)C1
InChIInChI=1S/C16H17ClN2O/c1-11-5-4-8-19(10-11)16(20)14-9-18-15(17)13-7-3-2-6-12(13)14/h2-3,6-7,9,11H,4-5,8,10H2,1H3
InChIKeyNRUJDMBDENNGBC-UHFFFAOYSA-N
XLogP3.76
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.76
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-ethylpiperidin-1-yl)methanone
CID 106765973
(1-chloroisoquinolin-4-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 106766342
(2-chlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 668837
(1-chloroisoquinolin-4-yl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 106766427
(3-methylpiperidin-1-yl)-naphthalen-1-ylmethanone
CID 4284306
(2-hydroxyphenyl)-(3-methylpiperidin-1-yl)methanone
CID 43176525
(4-methyl-2-phenylpyrimidin-5-yl)-(3-methylpiperidin-1-yl)methanone
CID 110856145
(3-methylpiperidin-1-yl)-(2-phenylphenyl)methanone
CID 145074251
(2-bromophenyl)-(3-methylpiperidin-1-yl)methanone
CID 2842644
1-(3-methylpiperidin-1-yl)isoquinoline-4-carboxylic acid
CID 106766485
(2-chloro-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226414
(2-fluoro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 107358404

Frequently Asked Questions

What is the IUPAC name of (1-chloroisoquinolin-4-yl)-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of (1-chloroisoquinolin-4-yl)-(3-methylpiperidin-1-yl)methanone (CID 106765847) is (1-chloroisoquinolin-4-yl)-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (1-chloroisoquinolin-4-yl)-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for (1-chloroisoquinolin-4-yl)-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)c2cnc(Cl)c3ccccc23)C1.
What is the InChIKey of (1-chloroisoquinolin-4-yl)-(3-methylpiperidin-1-yl)methanone?
The InChIKey is NRUJDMBDENNGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-11-5-4-8-19(10-11)16(20)14-9-18-15(17)13-7-3-2-6-12(13)14/h2-3,6-7,9,11H,4-5,8,10H2,1H3.
What are the key properties of (1-chloroisoquinolin-4-yl)-(3-methylpiperidin-1-yl)methanone?
(1-chloroisoquinolin-4-yl)-(3-methylpiperidin-1-yl)methanone has a molecular weight of 288.78 g/mol, XLogP of 3.76, 1 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-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 106765847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).