(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide

C23H23Cl2N3O — CID 99885305

IUPAC(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide
SMILESC[C@H]1CC(C)(C)N(C)c2ccc(/C=C(/C#N)C(=O)Nc3ccc(Cl)cc3Cl)cc21
InChIInChI=1S/C23H23Cl2N3O/c1-14-12-23(2,3)28(4)21-8-5-15(10-18(14)21)9-16(13-26)22(29)27-20-7-6-17(24)11-19(20)25/h5-11,14H,12H2,1-4H3,(H,27,29)/b16-9-/t14-/m0/s1
InChIKeyGIJUVRZQQBRLCU-CIKBWMHTSA-N
MW428.36 g/mol
LogP6.26
Rot. Bonds3

About (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide

(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide (PubChem CID 99885305) has the molecular formula C23H23Cl2N3O and a molecular weight of 428.36 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide
PubChem CID99885305
Molecular FormulaC23H23Cl2N3O
Molecular Weight428.36 g/mol
Exact Mass427.12
IUPAC Name(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide
SMILESC[C@H]1CC(C)(C)N(C)c2ccc(/C=C(/C#N)C(=O)Nc3ccc(Cl)cc3Cl)cc21
InChIInChI=1S/C23H23Cl2N3O/c1-14-12-23(2,3)28(4)21-8-5-15(10-18(14)21)9-16(13-26)22(29)27-20-7-6-17(24)11-19(20)25/h5-11,14H,12H2,1-4H3,(H,27,29)/b16-9-/t14-/m0/s1
InChIKeyGIJUVRZQQBRLCU-CIKBWMHTSA-N
XLogP6.26
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-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

(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide
CID 99885331
(Z)-N-(2-chlorophenyl)-2-cyano-3-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132659863
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50863635
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4R)-2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]prop-2-enamide
CID 125043225
(Z)-N-(2-chlorophenyl)-2-cyano-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide
CID 99886046
(Z)-N-benzyl-2-cyano-3-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132656140
(Z)-N-(3-chloro-2-methylphenyl)-3-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyanoprop-2-enamide
CID 99886310
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132675523
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132661568
(E)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 50859060
(Z)-2-cyano-N-(3,5-dimethylphenyl)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132661573
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50862428

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide (CID 99885305) is (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide is C[C@H]1CC(C)(C)N(C)c2ccc(/C=C(/C#N)C(=O)Nc3ccc(Cl)cc3Cl)cc21.
What is the InChIKey of (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide?
The InChIKey is GIJUVRZQQBRLCU-CIKBWMHTSA-N. The full InChI is InChI=1S/C23H23Cl2N3O/c1-14-12-23(2,3)28(4)21-8-5-15(10-18(14)21)9-16(13-26)22(29)27-20-7-6-17(24)11-19(20)25/h5-11,14H,12H2,1-4H3,(H,27,29)/b16-9-/t14-/m0/s1.
What are the key properties of (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide?
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide has a molecular weight of 428.36 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 99885305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).