(E)-N-(3-chlorophenyl)-2-cyano-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide

C26H28ClN3O2 — CID 50869704

IUPAC(E)-N-(3-chlorophenyl)-2-cyano-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide
SMILESCCCN1c2cc(OC)c(/C=C(\C#N)C(=O)Nc3cccc(Cl)c3)cc2C(C)=CC1(C)C
InChIInChI=1S/C26H28ClN3O2/c1-6-10-30-23-14-24(32-5)18(12-22(23)17(2)15-26(30,3)4)11-19(16-28)25(31)29-21-9-7-8-20(27)13-21/h7-9,11-15H,6,10H2,1-5H3,(H,29,31)/b19-11+
InChIKeySHDPFVGDEQZUNA-YBFXNURJSA-N
MW449.98 g/mol
LogP6.31
Rot. Bonds6

About (E)-N-(3-chlorophenyl)-2-cyano-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide

(E)-N-(3-chlorophenyl)-2-cyano-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide (PubChem CID 50869704) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is (E)-N-(3-chlorophenyl)-2-cyano-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chlorophenyl)-2-cyano-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide
PubChem CID50869704
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name(E)-N-(3-chlorophenyl)-2-cyano-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide
SMILESCCCN1c2cc(OC)c(/C=C(\C#N)C(=O)Nc3cccc(Cl)c3)cc2C(C)=CC1(C)C
InChIInChI=1S/C26H28ClN3O2/c1-6-10-30-23-14-24(32-5)18(12-22(23)17(2)15-26(30,3)4)11-19(16-28)25(31)29-21-9-7-8-20(27)13-21/h7-9,11-15H,6,10H2,1-5H3,(H,29,31)/b19-11+
InChIKeySHDPFVGDEQZUNA-YBFXNURJSA-N
XLogP6.31
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-(3-chlorophenyl)-2-cyano-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(3-bromophenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50865890
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50865981
(E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-phenylprop-2-enamide
CID 50869443
(E)-N-(2-chlorophenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide
CID 50868030
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50865916
(E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 50869475
(E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50865924
(Z)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 99887780
(E)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)-N-methylprop-2-enamide
CID 50865815
(Z)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)-N-phenylprop-2-enamide
CID 99888309
(E)-N-benzyl-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide
CID 50867714
(E)-N-(3-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide
CID 50866533

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chlorophenyl)-2-cyano-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-chlorophenyl)-2-cyano-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide (CID 50869704) is (E)-N-(3-chlorophenyl)-2-cyano-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chlorophenyl)-2-cyano-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-chlorophenyl)-2-cyano-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide is CCCN1c2cc(OC)c(/C=C(\C#N)C(=O)Nc3cccc(Cl)c3)cc2C(C)=CC1(C)C.
What is the InChIKey of (E)-N-(3-chlorophenyl)-2-cyano-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide?
The InChIKey is SHDPFVGDEQZUNA-YBFXNURJSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c1-6-10-30-23-14-24(32-5)18(12-22(23)17(2)15-26(30,3)4)11-19(16-28)25(31)29-21-9-7-8-20(27)13-21/h7-9,11-15H,6,10H2,1-5H3,(H,29,31)/b19-11+.
What are the key properties of (E)-N-(3-chlorophenyl)-2-cyano-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide?
(E)-N-(3-chlorophenyl)-2-cyano-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide has a molecular weight of 449.98 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chlorophenyl)-2-cyano-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 50869704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).