2-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]benzamide

C21H18ClN3O — CID 113013137

IUPAC2-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]benzamide
SMILESO=C(Nc1ccc(N2CCc3ccccc3C2)nc1)c1ccccc1Cl
InChIInChI=1S/C21H18ClN3O/c22-19-8-4-3-7-18(19)21(26)24-17-9-10-20(23-13-17)25-12-11-15-5-1-2-6-16(15)14-25/h1-10,13H,11-12,14H2,(H,24,26)
InChIKeyBUUCNBZEIRBFMS-UHFFFAOYSA-N
MW363.85 g/mol
LogP4.55
Rot. Bonds3

About 2-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]benzamide

2-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]benzamide (PubChem CID 113013137) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is 2-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]benzamide
PubChem CID113013137
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC Name2-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]benzamide
SMILESO=C(Nc1ccc(N2CCc3ccccc3C2)nc1)c1ccccc1Cl
InChIInChI=1S/C21H18ClN3O/c22-19-8-4-3-7-18(19)21(26)24-17-9-10-20(23-13-17)25-12-11-15-5-1-2-6-16(15)14-25/h1-10,13H,11-12,14H2,(H,24,26)
InChIKeyBUUCNBZEIRBFMS-UHFFFAOYSA-N
XLogP4.55
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]carbamate
CID 113013155
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]cyclohexanecarboxamide
CID 113013105
1-cyclopropyl-3-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]urea
CID 113013160
N-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
CID 109158394
2-(4-chlorophenoxy)-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]acetamide
CID 113013135
N-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350691
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethoxyphenyl)pyridine-3-carboxamide
CID 109158381
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)pyrazine-2-carboxamide
CID 109284169
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide
CID 1087744
N-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350716
2-chloro-N-[6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 42857314
2-[5-(dimethylsulfamoylamino)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline
CID 113013165

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]benzamide?
The IUPAC name of 2-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]benzamide (CID 113013137) is 2-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]benzamide.
What is the SMILES notation for 2-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]benzamide?
The canonical SMILES for 2-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]benzamide is O=C(Nc1ccc(N2CCc3ccccc3C2)nc1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]benzamide?
The InChIKey is BUUCNBZEIRBFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O/c22-19-8-4-3-7-18(19)21(26)24-17-9-10-20(23-13-17)25-12-11-15-5-1-2-6-16(15)14-25/h1-10,13H,11-12,14H2,(H,24,26).
What are the key properties of 2-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]benzamide?
2-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]benzamide has a molecular weight of 363.85 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]benzamide is sourced from PubChem (CID 113013137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).