2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-1H-imidazole

C26H26N4 — CID 157338327

IUPAC2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-1H-imidazole
SMILESC(C#Cc1cnc(C2CCCC2)[nH]1)#Cc1ccc(C2=CN=C([C@@H]3CCCN3)C2)cc1
InChIInChI=1S/C26H26N4/c1(4-9-23-18-29-26(30-23)21-7-2-3-8-21)6-19-11-13-20(14-12-19)22-16-25(28-17-22)24-10-5-15-27-24/h11-14,17-18,21,24,27H,2-3,5,7-8,10,15-16H2,(H,29,30)/t24-/m0/s1
InChIKeyOWXACSNZVHSBQS-DEOSSOPVSA-N
MW394.52 g/mol
LogP4.41
Rot. Bonds3

About 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-1H-imidazole

2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-1H-imidazole (PubChem CID 157338327) has the molecular formula C26H26N4 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-1H-imidazole.

Molecular Properties

Compound Name2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-1H-imidazole
PubChem CID157338327
Molecular FormulaC26H26N4
Molecular Weight394.52 g/mol
Exact Mass394.22
IUPAC Name2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-1H-imidazole
SMILESC(C#Cc1cnc(C2CCCC2)[nH]1)#Cc1ccc(C2=CN=C([C@@H]3CCCN3)C2)cc1
InChIInChI=1S/C26H26N4/c1(4-9-23-18-29-26(30-23)21-7-2-3-8-21)6-19-11-13-20(14-12-19)22-16-25(28-17-22)24-10-5-15-27-24/h11-14,17-18,21,24,27H,2-3,5,7-8,10,15-16H2,(H,29,30)/t24-/m0/s1
InChIKeyOWXACSNZVHSBQS-DEOSSOPVSA-N
XLogP4.41
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.41
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-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-1H-imidazole?
The IUPAC name of 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-1H-imidazole (CID 157338327) is 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-1H-imidazole.
What is the SMILES notation for 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-1H-imidazole?
The canonical SMILES for 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-1H-imidazole is C(C#Cc1cnc(C2CCCC2)[nH]1)#Cc1ccc(C2=CN=C([C@@H]3CCCN3)C2)cc1.
What is the InChIKey of 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-1H-imidazole?
The InChIKey is OWXACSNZVHSBQS-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26N4/c1(4-9-23-18-29-26(30-23)21-7-2-3-8-21)6-19-11-13-20(14-12-19)22-16-25(28-17-22)24-10-5-15-27-24/h11-14,17-18,21,24,27H,2-3,5,7-8,10,15-16H2,(H,29,30)/t24-/m0/s1.
What are the key properties of 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-1H-imidazole?
2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-1H-imidazole has a molecular weight of 394.52 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-1H-imidazole is sourced from PubChem (CID 157338327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).