3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide

C19H21Cl2N3O — CID 46414260

IUPAC3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide
SMILESCCC(CNC(=O)c1nc(Cl)ccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C19H21Cl2N3O/c1-2-15(24-10-9-13-5-3-4-6-14(13)12-24)11-22-19(25)18-16(20)7-8-17(21)23-18/h3-8,15H,2,9-12H2,1H3,(H,22,25)
InChIKeyFJIUUTXOOTZING-UHFFFAOYSA-N
MW378.30 g/mol
LogP3.96
Rot. Bonds5

About 3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide

3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide (PubChem CID 46414260) has the molecular formula C19H21Cl2N3O and a molecular weight of 378.30 g/mol. Its IUPAC name is 3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide
PubChem CID46414260
Molecular FormulaC19H21Cl2N3O
Molecular Weight378.30 g/mol
Exact Mass377.11
IUPAC Name3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide
SMILESCCC(CNC(=O)c1nc(Cl)ccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C19H21Cl2N3O/c1-2-15(24-10-9-13-5-3-4-6-14(13)12-24)11-22-19(25)18-16(20)7-8-17(21)23-18/h3-8,15H,2,9-12H2,1H3,(H,22,25)
InChIKeyFJIUUTXOOTZING-UHFFFAOYSA-N
XLogP3.96
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 53.96
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

4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide
CID 55610871
4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56563549
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 42957078
2-(2-chloro-6-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]acetamide
CID 55610832
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide
CID 39669627
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
CID 100655568
5-bromo-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-carboxamide
CID 39669777
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide
CID 39672665
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methylfuran-3-carboxamide
CID 46414258
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide
CID 37184370
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]acetamide
CID 55610713
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 46449260

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide (CID 46414260) is 3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide is CCC(CNC(=O)c1nc(Cl)ccc1Cl)N1CCc2ccccc2C1.
What is the InChIKey of 3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide?
The InChIKey is FJIUUTXOOTZING-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O/c1-2-15(24-10-9-13-5-3-4-6-14(13)12-24)11-22-19(25)18-16(20)7-8-17(21)23-18/h3-8,15H,2,9-12H2,1H3,(H,22,25).
What are the key properties of 3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide?
3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide has a molecular weight of 378.30 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide is sourced from PubChem (CID 46414260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).