2,3-dimethyl-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one

C30H34N6O — CID 122504749

About 2,3-dimethyl-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one

2,3-dimethyl-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 122504749) has the molecular formula C30H34N6O and a molecular weight of 494.64 g/mol. Its IUPAC name is 2,3-dimethyl-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 2,3-dimethyl-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
• PubChem CID: 122504749
• Molecular Formula: C30H34N6O
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.28
• IUPAC Name: 2,3-dimethyl-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
• SMILES: CC(C)C(C)C(=O)N1CCCC1c1ncc(C#CC#Cc2ccc(-c3cnc(C4CCCN4)[nH]3)cc2)[nH]1
• InChI: InChI=1S/C30H34N6O/c1-20(2)21(3)30(37)36-17-7-11-27(36)29-32-18-24(34-29)9-5-4-8-22-12-14-23(15-13-22)26-19-33-28(35-26)25-10-6-16-31-25/h12-15,18-21,25,27,31H,6-7,10-11,16-17H2,1-3H3,(H,32,34)(H,33,35)
• InChIKey: FDRFTSFNWHXPJE-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 89.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The IUPAC name of 2,3-dimethyl-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one (CID 122504749) is 2,3-dimethyl-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one.

What is the SMILES notation for 2,3-dimethyl-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The canonical SMILES for 2,3-dimethyl-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one is CC(C)C(C)C(=O)N1CCCC1c1ncc(C#CC#Cc2ccc(-c3cnc(C4CCCN4)[nH]3)cc2)[nH]1.

What is the InChIKey of 2,3-dimethyl-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The InChIKey is FDRFTSFNWHXPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O/c1-20(2)21(3)30(37)36-17-7-11-27(36)29-32-18-24(34-29)9-5-4-8-22-12-14-23(15-13-22)26-19-33-28(35-26)25-10-6-16-31-25/h12-15,18-21,25,27,31H,6-7,10-11,16-17H2,1-3H3,(H,32,34)(H,33,35).

What are the key properties of 2,3-dimethyl-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

2,3-dimethyl-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 494.64 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethyl-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 122504749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).