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

C27H20N6O — CID 118665133

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESN#Cc1ccc2cc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)ccc2n1
InChIInChI=1S/C27H20N6O/c28-15-22-4-3-20-11-17(2-6-25(20)33-22)13-23-14-21(8-9-30-23)27(34)32-16-18-1-5-24-19(12-18)7-10-31-26(24)29/h1-12,14H,13,16H2,(H2,29,31)(H,32,34)
InChIKeyDMXHLBYRSDVDMO-UHFFFAOYSA-N
MW444.50 g/mol
LogP4.15
Rot. Bonds5

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

N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 118665133) has the molecular formula C27H20N6O and a molecular weight of 444.50 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID118665133
Molecular FormulaC27H20N6O
Molecular Weight444.50 g/mol
Exact Mass444.17
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESN#Cc1ccc2cc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)ccc2n1
InChIInChI=1S/C27H20N6O/c28-15-22-4-3-20-11-17(2-6-25(20)33-22)13-23-14-21(8-9-30-23)27(34)32-16-18-1-5-24-19(12-18)7-10-31-26(24)29/h1-12,14H,13,16H2,(H2,29,31)(H,32,34)
InChIKeyDMXHLBYRSDVDMO-UHFFFAOYSA-N
XLogP4.15
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.15
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-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 118665133) is N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide is N#Cc1ccc2cc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)ccc2n1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is DMXHLBYRSDVDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O/c28-15-22-4-3-20-11-17(2-6-25(20)33-22)13-23-14-21(8-9-30-23)27(34)32-16-18-1-5-24-19(12-18)7-10-31-26(24)29/h1-12,14H,13,16H2,(H2,29,31)(H,32,34).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide has a molecular weight of 444.50 g/mol, XLogP of 4.15, 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-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118665133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).