(Z)-N-(2-chlorophenyl)-2-cyano-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide

C24H26ClN3O — CID 99886046

About (Z)-N-(2-chlorophenyl)-2-cyano-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide

(Z)-N-(2-chlorophenyl)-2-cyano-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide (PubChem CID 99886046) has the molecular formula C24H26ClN3O and a molecular weight of 407.95 g/mol. Its IUPAC name is (Z)-N-(2-chlorophenyl)-2-cyano-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(2-chlorophenyl)-2-cyano-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide
• PubChem CID: 99886046
• Molecular Formula: C24H26ClN3O
• Molecular Weight: 407.95 g/mol
• Exact Mass: 407.18
• IUPAC Name: (Z)-N-(2-chlorophenyl)-2-cyano-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide
• SMILES: Cc1cc2c(cc1/C=C(/C#N)C(=O)Nc1ccccc1Cl)[C@H](C)CC(C)(C)N2C
• InChI: InChI=1S/C24H26ClN3O/c1-15-10-22-19(16(2)13-24(3,4)28(22)5)12-17(15)11-18(14-26)23(29)27-21-9-7-6-8-20(21)25/h6-12,16H,13H2,1-5H3,(H,27,29)/b18-11-/t16-/m1/s1
• InChIKey: ZZHJEUFWSWHYGH-CJMVGXJBSA-N
• XLogP: 5.92
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.95
LogP ≤ 5	5.92
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-(2-chlorophenyl)-2-cyano-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide?

The IUPAC name of (Z)-N-(2-chlorophenyl)-2-cyano-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide (CID 99886046) is (Z)-N-(2-chlorophenyl)-2-cyano-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide.

What is the SMILES notation for (Z)-N-(2-chlorophenyl)-2-cyano-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide?

The canonical SMILES for (Z)-N-(2-chlorophenyl)-2-cyano-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide is Cc1cc2c(cc1/C=C(/C#N)C(=O)Nc1ccccc1Cl)[C@H](C)CC(C)(C)N2C.

What is the InChIKey of (Z)-N-(2-chlorophenyl)-2-cyano-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide?

The InChIKey is ZZHJEUFWSWHYGH-CJMVGXJBSA-N. The full InChI is InChI=1S/C24H26ClN3O/c1-15-10-22-19(16(2)13-24(3,4)28(22)5)12-17(15)11-18(14-26)23(29)27-21-9-7-6-8-20(21)25/h6-12,16H,13H2,1-5H3,(H,27,29)/b18-11-/t16-/m1/s1.

What are the key properties of (Z)-N-(2-chlorophenyl)-2-cyano-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide?

(Z)-N-(2-chlorophenyl)-2-cyano-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide has a molecular weight of 407.95 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(2-chlorophenyl)-2-cyano-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 99886046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).