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

C26H25ClN4O5 — CID 23942080

IUPACN-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide
SMILESCOc1ccc(C2C(C#N)=C(N)N(NC(=O)c3ccc(Cl)cc3)C3=C2C(=O)CCC3)c(OC)c1OC
InChIInChI=1S/C26H25ClN4O5/c1-34-20-12-11-16(23(35-2)24(20)36-3)21-17(13-28)25(29)31(18-5-4-6-19(32)22(18)21)30-26(33)14-7-9-15(27)10-8-14/h7-12,21H,4-6,29H2,1-3H3,(H,30,33)
InChIKeyMZTADYISFWHFDD-UHFFFAOYSA-N
MW508.96 g/mol
LogP3.81
Rot. Bonds6

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

N-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide (PubChem CID 23942080) has the molecular formula C26H25ClN4O5 and a molecular weight of 508.96 g/mol. Its IUPAC name is N-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide
PubChem CID23942080
Molecular FormulaC26H25ClN4O5
Molecular Weight508.96 g/mol
Exact Mass508.15
IUPAC NameN-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide
SMILESCOc1ccc(C2C(C#N)=C(N)N(NC(=O)c3ccc(Cl)cc3)C3=C2C(=O)CCC3)c(OC)c1OC
InChIInChI=1S/C26H25ClN4O5/c1-34-20-12-11-16(23(35-2)24(20)36-3)21-17(13-28)25(29)31(18-5-4-6-19(32)22(18)21)30-26(33)14-7-9-15(27)10-8-14/h7-12,21H,4-6,29H2,1-3H3,(H,30,33)
InChIKeyMZTADYISFWHFDD-UHFFFAOYSA-N
XLogP3.81
TPSA126.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.96
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide?
The IUPAC name of N-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide (CID 23942080) is N-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide?
The canonical SMILES for N-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide is COc1ccc(C2C(C#N)=C(N)N(NC(=O)c3ccc(Cl)cc3)C3=C2C(=O)CCC3)c(OC)c1OC.
What is the InChIKey of N-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide?
The InChIKey is MZTADYISFWHFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O5/c1-34-20-12-11-16(23(35-2)24(20)36-3)21-17(13-28)25(29)31(18-5-4-6-19(32)22(18)21)30-26(33)14-7-9-15(27)10-8-14/h7-12,21H,4-6,29H2,1-3H3,(H,30,33).
What are the key properties of N-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide?
N-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide has a molecular weight of 508.96 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-4-chlorobenzamide is sourced from PubChem (CID 23942080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).