2-butyl-5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazole

C25H27N5 — CID 158953774

IUPAC2-butyl-5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazole
SMILESCCCCc1ncc(C#Cc2ccc(C#Cc3cnc(C4CCCN4C)[nH]3)cc2)[nH]1
InChIInChI=1S/C25H27N5/c1-3-4-7-24-26-17-21(28-24)14-12-19-8-10-20(11-9-19)13-15-22-18-27-25(29-22)23-6-5-16-30(23)2/h8-11,17-18,23H,3-7,16H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyUZDZXCKGHWAXBF-UHFFFAOYSA-N
MW397.53 g/mol
LogP4.04
Rot. Bonds4

About 2-butyl-5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazole

2-butyl-5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazole (PubChem CID 158953774) has the molecular formula C25H27N5 and a molecular weight of 397.53 g/mol. Its IUPAC name is 2-butyl-5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazole.

Molecular Properties

Compound Name2-butyl-5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazole
PubChem CID158953774
Molecular FormulaC25H27N5
Molecular Weight397.53 g/mol
Exact Mass397.23
IUPAC Name2-butyl-5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazole
SMILESCCCCc1ncc(C#Cc2ccc(C#Cc3cnc(C4CCCN4C)[nH]3)cc2)[nH]1
InChIInChI=1S/C25H27N5/c1-3-4-7-24-26-17-21(28-24)14-12-19-8-10-20(11-9-19)13-15-22-18-27-25(29-22)23-6-5-16-30(23)2/h8-11,17-18,23H,3-7,16H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyUZDZXCKGHWAXBF-UHFFFAOYSA-N
XLogP4.04
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazole?
The IUPAC name of 2-butyl-5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazole (CID 158953774) is 2-butyl-5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazole.
What is the SMILES notation for 2-butyl-5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazole?
The canonical SMILES for 2-butyl-5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazole is CCCCc1ncc(C#Cc2ccc(C#Cc3cnc(C4CCCN4C)[nH]3)cc2)[nH]1.
What is the InChIKey of 2-butyl-5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazole?
The InChIKey is UZDZXCKGHWAXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5/c1-3-4-7-24-26-17-21(28-24)14-12-19-8-10-20(11-9-19)13-15-22-18-27-25(29-22)23-6-5-16-30(23)2/h8-11,17-18,23H,3-7,16H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of 2-butyl-5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazole?
2-butyl-5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazole has a molecular weight of 397.53 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazole is sourced from PubChem (CID 158953774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).