N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide

C28H25N5O3S — CID 118665230

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)cc2c1
InChIInChI=1S/C28H25N5O3S/c1-17-9-22-11-19(13-25(37(2,35)36)26(22)32-15-17)12-23-14-21(6-7-30-23)28(34)33-16-18-3-4-24-20(10-18)5-8-31-27(24)29/h3-11,13-15H,12,16H2,1-2H3,(H2,29,31)(H,33,34)
InChIKeyAGLYWDINMJNVRE-UHFFFAOYSA-N
MW511.61 g/mol
LogP3.99
Rot. Bonds6

About N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 118665230) has the molecular formula C28H25N5O3S and a molecular weight of 511.61 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID118665230
Molecular FormulaC28H25N5O3S
Molecular Weight511.61 g/mol
Exact Mass511.17
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)cc2c1
InChIInChI=1S/C28H25N5O3S/c1-17-9-22-11-19(13-25(37(2,35)36)26(22)32-15-17)12-23-14-21(6-7-30-23)28(34)33-16-18-3-4-24-20(10-18)5-8-31-27(24)29/h3-11,13-15H,12,16H2,1-2H3,(H2,29,31)(H,33,34)
InChIKeyAGLYWDINMJNVRE-UHFFFAOYSA-N
XLogP3.99
TPSA127.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 118665230) is N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide is Cc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)cc2c1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is AGLYWDINMJNVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3S/c1-17-9-22-11-19(13-25(37(2,35)36)26(22)32-15-17)12-23-14-21(6-7-30-23)28(34)33-16-18-3-4-24-20(10-18)5-8-31-27(24)29/h3-11,13-15H,12,16H2,1-2H3,(H2,29,31)(H,33,34).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide has a molecular weight of 511.61 g/mol, XLogP of 3.99, 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-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118665230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).