(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4R)-2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]prop-2-enamide

C25H28ClN3O — CID 125043225

About (Z)-N-(4-chlorophenyl)-2-cyano-3-[(4R)-2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]prop-2-enamide

(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4R)-2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]prop-2-enamide (PubChem CID 125043225) has the molecular formula C25H28ClN3O and a molecular weight of 421.97 g/mol. Its IUPAC name is (Z)-N-(4-chlorophenyl)-2-cyano-3-[(4R)-2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(4-chlorophenyl)-2-cyano-3-[(4R)-2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]prop-2-enamide
• PubChem CID: 125043225
• Molecular Formula: C25H28ClN3O
• Molecular Weight: 421.97 g/mol
• Exact Mass: 421.19
• IUPAC Name: (Z)-N-(4-chlorophenyl)-2-cyano-3-[(4R)-2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]prop-2-enamide
• SMILES: CC(C)N1c2ccc(/C=C(/C#N)C(=O)Nc3ccc(Cl)cc3)cc2[C@H](C)CC1(C)C
• InChI: InChI=1S/C25H28ClN3O/c1-16(2)29-23-11-6-18(13-22(23)17(3)14-25(29,4)5)12-19(15-27)24(30)28-21-9-7-20(26)8-10-21/h6-13,16-17H,14H2,1-5H3,(H,28,30)/b19-12-/t17-/m1/s1
• InChIKey: GNANQHSXYSVIIS-UEXNTNOUSA-N
• XLogP: 6.39
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.97
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chlorophenyl)-2-cyano-3-[(4R)-2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]prop-2-enamide?

The IUPAC name of (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) is (Z)-N-(4-chlorophenyl)-2-cyano-3-[(4R)-2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]prop-2-enamide.

What is the SMILES notation for (Z)-N-(4-chlorophenyl)-2-cyano-3-[(4R)-2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]prop-2-enamide?

The canonical SMILES for (Z)-N-(4-chlorophenyl)-2-cyano-3-[(4R)-2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]prop-2-enamide is CC(C)N1c2ccc(/C=C(/C#N)C(=O)Nc3ccc(Cl)cc3)cc2[C@H](C)CC1(C)C.

What is the InChIKey of (Z)-N-(4-chlorophenyl)-2-cyano-3-[(4R)-2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]prop-2-enamide?

The InChIKey is GNANQHSXYSVIIS-UEXNTNOUSA-N. The full InChI is InChI=1S/C25H28ClN3O/c1-16(2)29-23-11-6-18(13-22(23)17(3)14-25(29,4)5)12-19(15-27)24(30)28-21-9-7-20(26)8-10-21/h6-13,16-17H,14H2,1-5H3,(H,28,30)/b19-12-/t17-/m1/s1.

What are the key properties of (Z)-N-(4-chlorophenyl)-2-cyano-3-[(4R)-2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]prop-2-enamide?

(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4R)-2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]prop-2-enamide has a molecular weight of 421.97 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(4-chlorophenyl)-2-cyano-3-[(4R)-2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 125043225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).