N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide

C27H23N5O3S — CID 118665105

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide
SMILESCS(=O)(=O)c1ccc2ncc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)cc2c1
InChIInChI=1S/C27H23N5O3S/c1-36(34,35)23-3-5-25-21(14-23)11-18(16-31-25)12-22-13-20(7-8-29-22)27(33)32-15-17-2-4-24-19(10-17)6-9-30-26(24)28/h2-11,13-14,16H,12,15H2,1H3,(H2,28,30)(H,32,33)
InChIKeyWYQOOVPHNNJHMZ-UHFFFAOYSA-N
MW497.58 g/mol
LogP3.68
Rot. Bonds6

About N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide (PubChem CID 118665105) has the molecular formula C27H23N5O3S and a molecular weight of 497.58 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide
PubChem CID118665105
Molecular FormulaC27H23N5O3S
Molecular Weight497.58 g/mol
Exact Mass497.15
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide
SMILESCS(=O)(=O)c1ccc2ncc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)cc2c1
InChIInChI=1S/C27H23N5O3S/c1-36(34,35)23-3-5-25-21(14-23)11-18(16-31-25)12-22-13-20(7-8-29-22)27(33)32-15-17-2-4-24-19(10-17)6-9-30-26(24)28/h2-11,13-14,16H,12,15H2,1H3,(H2,28,30)(H,32,33)
InChIKeyWYQOOVPHNNJHMZ-UHFFFAOYSA-N
XLogP3.68
TPSA127.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-methylisoquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118213018
6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-2-carboxamide
CID 118665212
[6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-2-yl]methylcarbamic acid
CID 121470559
(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxylate
CID 159223251
N-[(1-aminoisoquinolin-6-yl)methyl]-2-[[4-[(5-cyano-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide
CID 118220606
N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[(3-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118213222
(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(3-methylsulfonylphenyl)-4-oxobutanamide
CID 167575299
N-[(3-amino-1-methylimidazo[1,5-a]pyridin-7-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118665326
N-[(6-amino-5-cyano-2-methyl-3-pyridinyl)methyl]-2-[(3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118665420
bis(N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);5-(aminomethyl)-1,2-benzoxazol-3-amine;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid
CID 158432275
N-[(3-chloro-1H-indol-5-yl)methyl]-2-[(3-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118213098
2-[(dimethylcarbamoylamino)methyl]-N-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxamide
CID 112522300

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide (CID 118665105) is N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide is CS(=O)(=O)c1ccc2ncc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)cc2c1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide?
The InChIKey is WYQOOVPHNNJHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3S/c1-36(34,35)23-3-5-25-21(14-23)11-18(16-31-25)12-22-13-20(7-8-29-22)27(33)32-15-17-2-4-24-19(10-17)6-9-30-26(24)28/h2-11,13-14,16H,12,15H2,1H3,(H2,28,30)(H,32,33).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide has a molecular weight of 497.58 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118665105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).