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

C21H17ClN4O2 — CID 127047065

IUPAC3-amino-N-[3-chloro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide
SMILESNc1cccnc1C(=O)Nc1ccc(N2CCc3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C21H17ClN4O2/c22-16-12-14(25-20(27)19-17(23)6-3-10-24-19)7-8-18(16)26-11-9-13-4-1-2-5-15(13)21(26)28/h1-8,10,12H,9,11,23H2,(H,25,27)
InChIKeyZWSPYAIDAOBFID-UHFFFAOYSA-N
MW392.85 g/mol
LogP3.77
Rot. Bonds3

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

3-amino-N-[3-chloro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide (PubChem CID 127047065) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 3-amino-N-[3-chloro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-chloro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide
PubChem CID127047065
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name3-amino-N-[3-chloro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide
SMILESNc1cccnc1C(=O)Nc1ccc(N2CCc3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C21H17ClN4O2/c22-16-12-14(25-20(27)19-17(23)6-3-10-24-19)7-8-18(16)26-11-9-13-4-1-2-5-15(13)21(26)28/h1-8,10,12H,9,11,23H2,(H,25,27)
InChIKeyZWSPYAIDAOBFID-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
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-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-chloro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide (CID 127047065) is 3-amino-N-[3-chloro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-chloro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-chloro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide is Nc1cccnc1C(=O)Nc1ccc(N2CCc3ccccc3C2=O)c(Cl)c1.
What is the InChIKey of 3-amino-N-[3-chloro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide?
The InChIKey is ZWSPYAIDAOBFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c22-16-12-14(25-20(27)19-17(23)6-3-10-24-19)7-8-18(16)26-11-9-13-4-1-2-5-15(13)21(26)28/h1-8,10,12H,9,11,23H2,(H,25,27).
What are the key properties of 3-amino-N-[3-chloro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide?
3-amino-N-[3-chloro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 392.85 g/mol, XLogP of 3.77, 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-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 127047065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).