(Z)-2-cyano-N-(3-methylphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide

C26H31N3O — CID 132661563

IUPAC(Z)-2-cyano-N-(3-methylphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\c2ccc3c(c2)C(C)CC(C)(C)N3C(C)C)c1
InChIInChI=1S/C26H31N3O/c1-17(2)29-24-11-10-20(14-23(24)19(4)15-26(29,5)6)13-21(16-27)25(30)28-22-9-7-8-18(3)12-22/h7-14,17,19H,15H2,1-6H3,(H,28,30)/b21-13-
InChIKeyHEQOMZFRNHIOII-BKUYFWCQSA-N
MW401.55 g/mol
LogP6.04
Rot. Bonds4

About (Z)-2-cyano-N-(3-methylphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide

(Z)-2-cyano-N-(3-methylphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide (PubChem CID 132661563) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3-methylphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3-methylphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide
PubChem CID132661563
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name(Z)-2-cyano-N-(3-methylphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\c2ccc3c(c2)C(C)CC(C)(C)N3C(C)C)c1
InChIInChI=1S/C26H31N3O/c1-17(2)29-24-11-10-20(14-23(24)19(4)15-26(29,5)6)13-21(16-27)25(30)28-22-9-7-8-18(3)12-22/h7-14,17,19H,15H2,1-6H3,(H,28,30)/b21-13-
InChIKeyHEQOMZFRNHIOII-BKUYFWCQSA-N
XLogP6.04
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.04
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'}

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Related Compounds

(Z)-2-cyano-N-(3-methoxyphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132665472
(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)-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)-2-cyano-N-(3,5-dimethylphenyl)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132661573
(Z)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 132663087
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50862428
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132661568
(Z)-N-(2-chlorophenyl)-2-cyano-3-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132659863
(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
(E)-2-cyano-3-(3,4-difluorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 8862623
(Z)-N-benzyl-2-cyano-3-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132656140
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide
CID 99885305

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3-methylphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3-methylphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide (CID 132661563) is (Z)-2-cyano-N-(3-methylphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3-methylphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3-methylphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C\c2ccc3c(c2)C(C)CC(C)(C)N3C(C)C)c1.
What is the InChIKey of (Z)-2-cyano-N-(3-methylphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
The InChIKey is HEQOMZFRNHIOII-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H31N3O/c1-17(2)29-24-11-10-20(14-23(24)19(4)15-26(29,5)6)13-21(16-27)25(30)28-22-9-7-8-18(3)12-22/h7-14,17,19H,15H2,1-6H3,(H,28,30)/b21-13-.
What are the key properties of (Z)-2-cyano-N-(3-methylphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
(Z)-2-cyano-N-(3-methylphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide has a molecular weight of 401.55 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3-methylphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 132661563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).