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

C28H22N6O — CID 118665353

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)cc2c1
InChIInChI=1S/C28H22N6O/c1-17-8-22-10-19(11-23(14-29)26(22)33-15-17)12-24-13-21(5-6-31-24)28(35)34-16-18-2-3-25-20(9-18)4-7-32-27(25)30/h2-11,13,15H,12,16H2,1H3,(H2,30,32)(H,34,35)
InChIKeyXJVZLICIUISDSM-UHFFFAOYSA-N
MW458.53 g/mol
LogP4.46
Rot. Bonds5

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

N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 118665353) has the molecular formula C28H22N6O and a molecular weight of 458.53 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID118665353
Molecular FormulaC28H22N6O
Molecular Weight458.53 g/mol
Exact Mass458.19
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)cc2c1
InChIInChI=1S/C28H22N6O/c1-17-8-22-10-19(11-23(14-29)26(22)33-15-17)12-24-13-21(5-6-31-24)28(35)34-16-18-2-3-25-20(9-18)4-7-32-27(25)30/h2-11,13,15H,12,16H2,1H3,(H2,30,32)(H,34,35)
InChIKeyXJVZLICIUISDSM-UHFFFAOYSA-N
XLogP4.46
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 118665353) is N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide is Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)cc2c1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is XJVZLICIUISDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O/c1-17-8-22-10-19(11-23(14-29)26(22)33-15-17)12-24-13-21(5-6-31-24)28(35)34-16-18-2-3-25-20(9-18)4-7-32-27(25)30/h2-11,13,15H,12,16H2,1H3,(H2,30,32)(H,34,35).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide has a molecular weight of 458.53 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118665353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).