cyclopropyl-[(3S)-3-[[2-[4-(4-ethenyl-3-hydrazinylphenyl)phenyl]-4-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone

C31H33N5O — CID 66581824

About cyclopropyl-[(3S)-3-[[2-[4-(4-ethenyl-3-hydrazinylphenyl)phenyl]-4-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[2-[4-(4-ethenyl-3-hydrazinylphenyl)phenyl]-4-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 66581824) has the molecular formula C31H33N5O and a molecular weight of 491.64 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[2-[4-(4-ethenyl-3-hydrazinylphenyl)phenyl]-4-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[(3S)-3-[[2-[4-(4-ethenyl-3-hydrazinylphenyl)phenyl]-4-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
• PubChem CID: 66581824
• Molecular Formula: C31H33N5O
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.27
• IUPAC Name: cyclopropyl-[(3S)-3-[[2-[4-(4-ethenyl-3-hydrazinylphenyl)phenyl]-4-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
• SMILES: C=Cc1ccc(-c2ccc(-c3nc4c(C)cccc4n3C[C@@H]3CCN(C(=O)C4CC4)C3)cc2)cc1NN
• InChI: InChI=1S/C31H33N5O/c1-3-22-7-14-26(17-27(22)34-32)23-8-10-24(11-9-23)30-33-29-20(2)5-4-6-28(29)36(30)19-21-15-16-35(18-21)31(37)25-12-13-25/h3-11,14,17,21,25,34H,1,12-13,15-16,18-19,32H2,2H3/t21-/m1/s1
• InChIKey: JFNOBJGPRAWEIJ-OAQYLSRUSA-N
• XLogP: 5.87
• TPSA: 76.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(4-ethenyl-3-hydrazinylphenyl)phenyl]-4-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?

The IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(4-ethenyl-3-hydrazinylphenyl)phenyl]-4-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 66581824) is cyclopropyl-[(3S)-3-[[2-[4-(4-ethenyl-3-hydrazinylphenyl)phenyl]-4-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for cyclopropyl-[(3S)-3-[[2-[4-(4-ethenyl-3-hydrazinylphenyl)phenyl]-4-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for cyclopropyl-[(3S)-3-[[2-[4-(4-ethenyl-3-hydrazinylphenyl)phenyl]-4-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone is C=Cc1ccc(-c2ccc(-c3nc4c(C)cccc4n3C[C@@H]3CCN(C(=O)C4CC4)C3)cc2)cc1NN.

What is the InChIKey of cyclopropyl-[(3S)-3-[[2-[4-(4-ethenyl-3-hydrazinylphenyl)phenyl]-4-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?

The InChIKey is JFNOBJGPRAWEIJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H33N5O/c1-3-22-7-14-26(17-27(22)34-32)23-8-10-24(11-9-23)30-33-29-20(2)5-4-6-28(29)36(30)19-21-15-16-35(18-21)31(37)25-12-13-25/h3-11,14,17,21,25,34H,1,12-13,15-16,18-19,32H2,2H3/t21-/m1/s1.

What are the key properties of cyclopropyl-[(3S)-3-[[2-[4-(4-ethenyl-3-hydrazinylphenyl)phenyl]-4-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?

cyclopropyl-[(3S)-3-[[2-[4-(4-ethenyl-3-hydrazinylphenyl)phenyl]-4-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 491.64 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[(3S)-3-[[2-[4-(4-ethenyl-3-hydrazinylphenyl)phenyl]-4-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 66581824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).