(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide

C26H31N3O2 — CID 50859726

IUPAC(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
SMILESCOc1cc2c(cc1/C=C(\C#N)C(=O)Nc1cc(C)cc(C)c1)C(C)CC(C)(C)N2C
InChIInChI=1S/C26H31N3O2/c1-16-8-17(2)10-21(9-16)28-25(30)20(15-27)11-19-12-22-18(3)14-26(4,5)29(6)23(22)13-24(19)31-7/h8-13,18H,14H2,1-7H3,(H,28,30)/b20-11+
InChIKeyYBAVVMOFBCKSRR-RGVLZGJSSA-N
MW417.55 g/mol
LogP5.58
Rot. Bonds4

About (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide

(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide (PubChem CID 50859726) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
PubChem CID50859726
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
SMILESCOc1cc2c(cc1/C=C(\C#N)C(=O)Nc1cc(C)cc(C)c1)C(C)CC(C)(C)N2C
InChIInChI=1S/C26H31N3O2/c1-16-8-17(2)10-21(9-16)28-25(30)20(15-27)11-19-12-22-18(3)14-26(4,5)29(6)23(22)13-24(19)31-7/h8-13,18H,14H2,1-7H3,(H,28,30)/b20-11+
InChIKeyYBAVVMOFBCKSRR-RGVLZGJSSA-N
XLogP5.58
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.58
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)-2-cyano-N-(3,5-dimethylphenyl)-3-(7-methoxy-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

(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50858782
(E)-N-(3-bromophenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50859742
(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)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 132663087
(Z)-2-cyano-N-(4-ethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132661574
(Z)-N-(2-chlorophenyl)-2-cyano-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide
CID 99886046
(E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50863757
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50861789
(Z)-2-cyano-N-(3,5-dimethylphenyl)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132661573
(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-(3-bromophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile
CID 50859770
(Z)-2-(4-fluorophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile
CID 50859778

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide (CID 50859726) is (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is COc1cc2c(cc1/C=C(\C#N)C(=O)Nc1cc(C)cc(C)c1)C(C)CC(C)(C)N2C.
What is the InChIKey of (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
The InChIKey is YBAVVMOFBCKSRR-RGVLZGJSSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-16-8-17(2)10-21(9-16)28-25(30)20(15-27)11-19-12-22-18(3)14-26(4,5)29(6)23(22)13-24(19)31-7/h8-13,18H,14H2,1-7H3,(H,28,30)/b20-11+.
What are the key properties of (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide has a molecular weight of 417.55 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 50859726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).