3-amino-N-[3-chloro-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide

C21H17ClN4O2 — CID 127047638

IUPAC3-amino-N-[3-chloro-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide
SMILESNc1cccnc1C(=O)Nc1ccc(N2Cc3ccccc3CC2=O)c(Cl)c1
InChIInChI=1S/C21H17ClN4O2/c22-16-11-15(25-21(28)20-17(23)6-3-9-24-20)7-8-18(16)26-12-14-5-2-1-4-13(14)10-19(26)27/h1-9,11H,10,12,23H2,(H,25,28)
InChIKeyLEFGYKMJSALQBS-UHFFFAOYSA-N
MW392.85 g/mol
LogP3.66
Rot. Bonds3

About 3-amino-N-[3-chloro-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide

3-amino-N-[3-chloro-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide (PubChem CID 127047638) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 3-amino-N-[3-chloro-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-chloro-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide
PubChem CID127047638
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name3-amino-N-[3-chloro-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide
SMILESNc1cccnc1C(=O)Nc1ccc(N2Cc3ccccc3CC2=O)c(Cl)c1
InChIInChI=1S/C21H17ClN4O2/c22-16-11-15(25-21(28)20-17(23)6-3-9-24-20)7-8-18(16)26-12-14-5-2-1-4-13(14)10-19(26)27/h1-9,11H,10,12,23H2,(H,25,28)
InChIKeyLEFGYKMJSALQBS-UHFFFAOYSA-N
XLogP3.66
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-chloro-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-chloro-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide (CID 127047638) is 3-amino-N-[3-chloro-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-chloro-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-chloro-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide is Nc1cccnc1C(=O)Nc1ccc(N2Cc3ccccc3CC2=O)c(Cl)c1.
What is the InChIKey of 3-amino-N-[3-chloro-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide?
The InChIKey is LEFGYKMJSALQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c22-16-11-15(25-21(28)20-17(23)6-3-9-24-20)7-8-18(16)26-12-14-5-2-1-4-13(14)10-19(26)27/h1-9,11H,10,12,23H2,(H,25,28).
What are the key properties of 3-amino-N-[3-chloro-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide?
3-amino-N-[3-chloro-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 392.85 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-chloro-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 127047638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).