(Z)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-cyclohexylprop-2-enamide

C23H30ClN3O — CID 133203494

About (Z)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-cyclohexylprop-2-enamide

(Z)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-cyclohexylprop-2-enamide (PubChem CID 133203494) has the molecular formula C23H30ClN3O and a molecular weight of 399.97 g/mol. Its IUPAC name is (Z)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-cyclohexylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-cyclohexylprop-2-enamide
• PubChem CID: 133203494
• Molecular Formula: C23H30ClN3O
• Molecular Weight: 399.97 g/mol
• Exact Mass: 399.21
• IUPAC Name: (Z)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-cyclohexylprop-2-enamide
• SMILES: CC1CC(C)(C)N(C)c2cc(Cl)c(/C=C(/C#N)C(=O)NC3CCCCC3)cc21
• InChI: InChI=1S/C23H30ClN3O/c1-15-13-23(2,3)27(4)21-12-20(24)16(11-19(15)21)10-17(14-25)22(28)26-18-8-6-5-7-9-18/h10-12,15,18H,5-9,13H2,1-4H3,(H,26,28)/b17-10-
• InChIKey: NRTLGSCHHPPWQI-YVLHZVERSA-N
• XLogP: 5.42
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.97
LogP ≤ 5	5.42
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)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-cyclohexylprop-2-enamide?

The IUPAC name of (Z)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-cyclohexylprop-2-enamide (CID 133203494) is (Z)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-cyclohexylprop-2-enamide.

What is the SMILES notation for (Z)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-cyclohexylprop-2-enamide?

The canonical SMILES for (Z)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-cyclohexylprop-2-enamide is CC1CC(C)(C)N(C)c2cc(Cl)c(/C=C(/C#N)C(=O)NC3CCCCC3)cc21.

What is the InChIKey of (Z)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-cyclohexylprop-2-enamide?

The InChIKey is NRTLGSCHHPPWQI-YVLHZVERSA-N. The full InChI is InChI=1S/C23H30ClN3O/c1-15-13-23(2,3)27(4)21-12-20(24)16(11-19(15)21)10-17(14-25)22(28)26-18-8-6-5-7-9-18/h10-12,15,18H,5-9,13H2,1-4H3,(H,26,28)/b17-10-.

What are the key properties of (Z)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-cyclohexylprop-2-enamide?

(Z)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-cyclohexylprop-2-enamide has a molecular weight of 399.97 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-cyclohexylprop-2-enamide is sourced from PubChem (CID 133203494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).