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

C26H31N3O2 — CID 132665472

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

(Z)-2-cyano-N-(3-methoxyphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide (PubChem CID 132665472) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3-methoxyphenyl)-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-methoxyphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide
• PubChem CID: 132665472
• Molecular Formula: C26H31N3O2
• Molecular Weight: 417.55 g/mol
• Exact Mass: 417.24
• IUPAC Name: (Z)-2-cyano-N-(3-methoxyphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide
• SMILES: COc1cccc(NC(=O)/C(C#N)=C\c2ccc3c(c2)C(C)CC(C)(C)N3C(C)C)c1
• InChI: InChI=1S/C26H31N3O2/c1-17(2)29-24-11-10-19(13-23(24)18(3)15-26(29,4)5)12-20(16-27)25(30)28-21-8-7-9-22(14-21)31-6/h7-14,17-18H,15H2,1-6H3,(H,28,30)/b20-12-
• InChIKey: IGWSWLOZXMCBJB-NDENLUEZSA-N
• XLogP: 5.74
• TPSA: 65.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.55
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-2-cyano-N-(3-methoxyphenyl)-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-methoxyphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide (CID 132665472) is (Z)-2-cyano-N-(3-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide is COc1cccc(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-methoxyphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

The InChIKey is IGWSWLOZXMCBJB-NDENLUEZSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-17(2)29-24-11-10-19(13-23(24)18(3)15-26(29,4)5)12-20(16-27)25(30)28-21-8-7-9-22(14-21)31-6/h7-14,17-18H,15H2,1-6H3,(H,28,30)/b20-12-.

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

(Z)-2-cyano-N-(3-methoxyphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide has a molecular weight of 417.55 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-(3-methoxyphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 132665472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).