(E)-4-[(Z)-2-aminoethenyl]-2-methyl-3-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methyl]hept-4-en-6-yn-2-ol;methanol

C30H36N2O2 — CID 142200040

About (E)-4-[(Z)-2-aminoethenyl]-2-methyl-3-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methyl]hept-4-en-6-yn-2-ol;methanol

(E)-4-[(Z)-2-aminoethenyl]-2-methyl-3-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methyl]hept-4-en-6-yn-2-ol;methanol (PubChem CID 142200040) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is (E)-4-[(Z)-2-aminoethenyl]-2-methyl-3-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methyl]hept-4-en-6-yn-2-ol;methanol.

Molecular Properties

• Compound Name: (E)-4-[(Z)-2-aminoethenyl]-2-methyl-3-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methyl]hept-4-en-6-yn-2-ol;methanol
• PubChem CID: 142200040
• Molecular Formula: C30H36N2O2
• Molecular Weight: 456.63 g/mol
• Exact Mass: 456.28
• IUPAC Name: (E)-4-[(Z)-2-aminoethenyl]-2-methyl-3-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methyl]hept-4-en-6-yn-2-ol;methanol
• SMILES: C#C/C=C(\C=C/N)C(Cc1cccc(-c2cc(C(C)C)cc3cccnc23)c1)C(C)(C)O.CO
• InChI: InChI=1S/C29H32N2O.CH4O/c1-6-9-22(13-14-30)27(29(4,5)32)17-21-10-7-11-23(16-21)26-19-25(20(2)3)18-24-12-8-15-31-28(24)26;1-2/h1,7-16,18-20,27,32H,17,30H2,2-5H3;2H,1H3/b14-13-,22-9+
• InChIKey: PBSAJQOFQGEMNW-BBKKOFGESA-N
• XLogP: 5.60
• TPSA: 79.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.63
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(Z)-2-aminoethenyl]-2-methyl-3-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methyl]hept-4-en-6-yn-2-ol;methanol?

The IUPAC name of (E)-4-[(Z)-2-aminoethenyl]-2-methyl-3-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methyl]hept-4-en-6-yn-2-ol;methanol (CID 142200040) is (E)-4-[(Z)-2-aminoethenyl]-2-methyl-3-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methyl]hept-4-en-6-yn-2-ol;methanol.

What is the SMILES notation for (E)-4-[(Z)-2-aminoethenyl]-2-methyl-3-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methyl]hept-4-en-6-yn-2-ol;methanol?

The canonical SMILES for (E)-4-[(Z)-2-aminoethenyl]-2-methyl-3-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methyl]hept-4-en-6-yn-2-ol;methanol is C#C/C=C(\C=C/N)C(Cc1cccc(-c2cc(C(C)C)cc3cccnc23)c1)C(C)(C)O.CO.

What is the InChIKey of (E)-4-[(Z)-2-aminoethenyl]-2-methyl-3-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methyl]hept-4-en-6-yn-2-ol;methanol?

The InChIKey is PBSAJQOFQGEMNW-BBKKOFGESA-N. The full InChI is InChI=1S/C29H32N2O.CH4O/c1-6-9-22(13-14-30)27(29(4,5)32)17-21-10-7-11-23(16-21)26-19-25(20(2)3)18-24-12-8-15-31-28(24)26;1-2/h1,7-16,18-20,27,32H,17,30H2,2-5H3;2H,1H3/b14-13-,22-9+;.

What are the key properties of (E)-4-[(Z)-2-aminoethenyl]-2-methyl-3-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methyl]hept-4-en-6-yn-2-ol;methanol?

(E)-4-[(Z)-2-aminoethenyl]-2-methyl-3-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methyl]hept-4-en-6-yn-2-ol;methanol has a molecular weight of 456.63 g/mol, XLogP of 5.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[(Z)-2-aminoethenyl]-2-methyl-3-[[3-(6-propan-2-ylquinolin-8-yl)phenyl]methyl]hept-4-en-6-yn-2-ol;methanol is sourced from PubChem (CID 142200040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).