N-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide

C22H19ClN4O3 — CID 23742780

IUPACN-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide
SMILESCc1ccc(C2C(C#N)=C(N)N(NC(=O)c3ccc(Cl)cc3)C3=C2C(=O)CCC3)o1
InChIInChI=1S/C22H19ClN4O3/c1-12-5-10-18(30-12)19-15(11-24)21(25)27(16-3-2-4-17(28)20(16)19)26-22(29)13-6-8-14(23)9-7-13/h5-10,19H,2-4,25H2,1H3,(H,26,29)
InChIKeyXSURPGPUZBZMHH-UHFFFAOYSA-N
MW422.87 g/mol
LogP3.69
Rot. Bonds3

About N-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide

N-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide (PubChem CID 23742780) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is N-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide
PubChem CID23742780
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC NameN-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide
SMILESCc1ccc(C2C(C#N)=C(N)N(NC(=O)c3ccc(Cl)cc3)C3=C2C(=O)CCC3)o1
InChIInChI=1S/C22H19ClN4O3/c1-12-5-10-18(30-12)19-15(11-24)21(25)27(16-3-2-4-17(28)20(16)19)26-22(29)13-6-8-14(23)9-7-13/h5-10,19H,2-4,25H2,1H3,(H,26,29)
InChIKeyXSURPGPUZBZMHH-UHFFFAOYSA-N
XLogP3.69
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide?
The IUPAC name of N-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide (CID 23742780) is N-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide?
The canonical SMILES for N-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide is Cc1ccc(C2C(C#N)=C(N)N(NC(=O)c3ccc(Cl)cc3)C3=C2C(=O)CCC3)o1.
What is the InChIKey of N-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide?
The InChIKey is XSURPGPUZBZMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-12-5-10-18(30-12)19-15(11-24)21(25)27(16-3-2-4-17(28)20(16)19)26-22(29)13-6-8-14(23)9-7-13/h5-10,19H,2-4,25H2,1H3,(H,26,29).
What are the key properties of N-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide?
N-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide has a molecular weight of 422.87 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide is sourced from PubChem (CID 23742780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).