N-[(1-aminoisoquinolin-6-yl)methyl]-6-benzyl-5-chloropyridine-3-carboxamide

C23H19ClN4O — CID 167585958

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-6-benzyl-5-chloropyridine-3-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cnc(Cc4ccccc4)c(Cl)c3)ccc12
InChIInChI=1S/C23H19ClN4O/c24-20-12-18(14-27-21(20)11-15-4-2-1-3-5-15)23(29)28-13-16-6-7-19-17(10-16)8-9-26-22(19)25/h1-10,12,14H,11,13H2,(H2,25,26)(H,28,29)
InChIKeyWGMLZDGXGTUCPT-UHFFFAOYSA-N
MW402.89 g/mol
LogP4.39
Rot. Bonds5

About N-[(1-aminoisoquinolin-6-yl)methyl]-6-benzyl-5-chloropyridine-3-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-6-benzyl-5-chloropyridine-3-carboxamide (PubChem CID 167585958) has the molecular formula C23H19ClN4O and a molecular weight of 402.89 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-6-benzyl-5-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-6-benzyl-5-chloropyridine-3-carboxamide
PubChem CID167585958
Molecular FormulaC23H19ClN4O
Molecular Weight402.89 g/mol
Exact Mass402.12
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-6-benzyl-5-chloropyridine-3-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cnc(Cc4ccccc4)c(Cl)c3)ccc12
InChIInChI=1S/C23H19ClN4O/c24-20-12-18(14-27-21(20)11-15-4-2-1-3-5-15)23(29)28-13-16-6-7-19-17(10-16)8-9-26-22(19)25/h1-10,12,14H,11,13H2,(H2,25,26)(H,28,29)
InChIKeyWGMLZDGXGTUCPT-UHFFFAOYSA-N
XLogP4.39
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[4-(dimethylamino)anilino]pyridine-3-carboxamide
CID 165160029
6-amino-N-benzyl-5-chloropyridine-3-carboxamide
CID 62153073
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 165154235
6-[(benzylamino)methyl]isoquinolin-1-amine
CID 53322817
N-[(1-aminoisoquinolin-6-yl)methyl]-5-(2-methoxyphenyl)pyridine-3-carboxamide;methane
CID 167652755
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]amino]pyridine-3-carboxamide;methane
CID 167535597
N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
CID 121393176
N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-methylisoquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118213018
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)thiophene-2-carboxamide;methane
CID 167652660
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide
CID 165154183
N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
CID 121393210
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-oxopentylamino)methyl]thiophene-2-carboxamide;methane
CID 167553538

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-6-benzyl-5-chloropyridine-3-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-6-benzyl-5-chloropyridine-3-carboxamide (CID 167585958) is N-[(1-aminoisoquinolin-6-yl)methyl]-6-benzyl-5-chloropyridine-3-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-6-benzyl-5-chloropyridine-3-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-6-benzyl-5-chloropyridine-3-carboxamide is Nc1nccc2cc(CNC(=O)c3cnc(Cc4ccccc4)c(Cl)c3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-6-benzyl-5-chloropyridine-3-carboxamide?
The InChIKey is WGMLZDGXGTUCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O/c24-20-12-18(14-27-21(20)11-15-4-2-1-3-5-15)23(29)28-13-16-6-7-19-17(10-16)8-9-26-22(19)25/h1-10,12,14H,11,13H2,(H2,25,26)(H,28,29).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-6-benzyl-5-chloropyridine-3-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-6-benzyl-5-chloropyridine-3-carboxamide has a molecular weight of 402.89 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-6-benzyl-5-chloropyridine-3-carboxamide is sourced from PubChem (CID 167585958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).