2-[(E)-4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-2-enyl]isoindole-1,3-dione;methane

C32H39N5O2 — CID 159522387

About 2-[(E)-4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-2-enyl]isoindole-1,3-dione;methane

2-[(E)-4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-2-enyl]isoindole-1,3-dione;methane (PubChem CID 159522387) has the molecular formula C32H39N5O2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 2-[(E)-4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-2-enyl]isoindole-1,3-dione;methane.

Molecular Properties

• Compound Name: 2-[(E)-4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-2-enyl]isoindole-1,3-dione;methane
• PubChem CID: 159522387
• Molecular Formula: C32H39N5O2
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.31
• IUPAC Name: 2-[(E)-4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-2-enyl]isoindole-1,3-dione;methane
• SMILES: C.C.C.O=C1c2ccccc2C(=O)N1C/C=C/CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
• InChI: InChI=1S/C29H27N5O2.3CH4/c35-28-21-11-1-2-12-22(21)29(36)34(28)18-6-5-17-33(19-26-31-23-13-3-4-14-24(23)32-26)25-15-7-9-20-10-8-16-30-27(20)25;;;/h1-6,8,10-14,16,25H,7,9,15,17-19H2,(H,31,32);3*1H4/b6-5+
• InChIKey: MBYTYGQMQYOHJU-FWMLTEASSA-N
• XLogP: 6.60
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-2-enyl]isoindole-1,3-dione;methane?

The IUPAC name of 2-[(E)-4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-2-enyl]isoindole-1,3-dione;methane (CID 159522387) is 2-[(E)-4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-2-enyl]isoindole-1,3-dione;methane.

What is the SMILES notation for 2-[(E)-4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-2-enyl]isoindole-1,3-dione;methane?

The canonical SMILES for 2-[(E)-4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-2-enyl]isoindole-1,3-dione;methane is C.C.C.O=C1c2ccccc2C(=O)N1C/C=C/CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21.

What is the InChIKey of 2-[(E)-4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-2-enyl]isoindole-1,3-dione;methane?

The InChIKey is MBYTYGQMQYOHJU-FWMLTEASSA-N. The full InChI is InChI=1S/C29H27N5O2.3CH4/c35-28-21-11-1-2-12-22(21)29(36)34(28)18-6-5-17-33(19-26-31-23-13-3-4-14-24(23)32-26)25-15-7-9-20-10-8-16-30-27(20)25;;;/h1-6,8,10-14,16,25H,7,9,15,17-19H2,(H,31,32);3*1H4/b6-5+;;;.

What are the key properties of 2-[(E)-4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-2-enyl]isoindole-1,3-dione;methane?

2-[(E)-4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-2-enyl]isoindole-1,3-dione;methane has a molecular weight of 525.70 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-2-enyl]isoindole-1,3-dione;methane is sourced from PubChem (CID 159522387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).