N'-[(E)-4-[2-methyl-6-phenyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]but-1-en-3-ynyl]pyrrolidine-2-carboximidamide

C29H32N6 — CID 145269743

IUPACN'-[(E)-4-[2-methyl-6-phenyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]but-1-en-3-ynyl]pyrrolidine-2-carboximidamide
SMILESCc1cc(-c2cnc([C@@H]3CCCN3)[nH]2)cc(-c2ccccc2)c1C#C/C=C/N=C(\N)C1CCCN1
InChIInChI=1S/C29H32N6/c1-20-17-22(27-19-34-29(35-27)26-13-8-16-32-26)18-24(21-9-3-2-4-10-21)23(20)11-5-6-14-33-28(30)25-12-7-15-31-25/h2-4,6,9-10,14,17-19,25-26,31-32H,7-8,12-13,15-16H2,1H3,(H2,30,33)(H,34,35)/b14-6+/t25?,26-/m0/s1
InChIKeyROGURLNWMKNUGN-UYRBLROPSA-N
MW464.62 g/mol
LogP4.45
Rot. Bonds5

About N'-[(E)-4-[2-methyl-6-phenyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]but-1-en-3-ynyl]pyrrolidine-2-carboximidamide

N'-[(E)-4-[2-methyl-6-phenyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]but-1-en-3-ynyl]pyrrolidine-2-carboximidamide (PubChem CID 145269743) has the molecular formula C29H32N6 and a molecular weight of 464.62 g/mol. Its IUPAC name is N'-[(E)-4-[2-methyl-6-phenyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]but-1-en-3-ynyl]pyrrolidine-2-carboximidamide.

Molecular Properties

Compound NameN'-[(E)-4-[2-methyl-6-phenyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]but-1-en-3-ynyl]pyrrolidine-2-carboximidamide
PubChem CID145269743
Molecular FormulaC29H32N6
Molecular Weight464.62 g/mol
Exact Mass464.27
IUPAC NameN'-[(E)-4-[2-methyl-6-phenyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]but-1-en-3-ynyl]pyrrolidine-2-carboximidamide
SMILESCc1cc(-c2cnc([C@@H]3CCCN3)[nH]2)cc(-c2ccccc2)c1C#C/C=C/N=C(\N)C1CCCN1
InChIInChI=1S/C29H32N6/c1-20-17-22(27-19-34-29(35-27)26-13-8-16-32-26)18-24(21-9-3-2-4-10-21)23(20)11-5-6-14-33-28(30)25-12-7-15-31-25/h2-4,6,9-10,14,17-19,25-26,31-32H,7-8,12-13,15-16H2,1H3,(H2,30,33)(H,34,35)/b14-6+/t25?,26-/m0/s1
InChIKeyROGURLNWMKNUGN-UYRBLROPSA-N
XLogP4.45
TPSA91.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-4-[2-(3-tert-butylphenyl)-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]but-1-en-3-ynyl]pyrrolidine-2-carboximidamide
CID 145269659
ethene;methyl N-[2-[[5-[4-[(E)-4-[[amino(pyrrolidin-2-yl)methylidene]amino]but-3-en-1-ynyl]-3-(4-phenylphenyl)phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate;2-methylpropane
CID 145269739
[2-[2-(hydroxymethyl)-4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]methanol
CID 91336043
5-(2-methyl-5-propan-2-ylphenyl)-2-pyrrolidin-2-yl-1H-imidazole
CID 116877522
6-methyl-3,9-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzazepine
CID 66620578
5-[3-(3-phenylphenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-dienyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
CID 142771634
4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)benzonitrile
CID 43650678
5-(2-chlorophenyl)-2-[(2R)-pyrrolidin-2-yl]-1H-imidazole
CID 93255754
2-[5-(2,4-dimethylphenyl)-1H-imidazol-2-yl]piperidine
CID 43651094
(2R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidine
CID 51884033
5-(4-iodophenyl)-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
CID 124681351
5-(3-chloro-2-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
CID 138691138

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-4-[2-methyl-6-phenyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]but-1-en-3-ynyl]pyrrolidine-2-carboximidamide?
The IUPAC name of N'-[(E)-4-[2-methyl-6-phenyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]but-1-en-3-ynyl]pyrrolidine-2-carboximidamide (CID 145269743) is N'-[(E)-4-[2-methyl-6-phenyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]but-1-en-3-ynyl]pyrrolidine-2-carboximidamide.
What is the SMILES notation for N'-[(E)-4-[2-methyl-6-phenyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]but-1-en-3-ynyl]pyrrolidine-2-carboximidamide?
The canonical SMILES for N'-[(E)-4-[2-methyl-6-phenyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]but-1-en-3-ynyl]pyrrolidine-2-carboximidamide is Cc1cc(-c2cnc([C@@H]3CCCN3)[nH]2)cc(-c2ccccc2)c1C#C/C=C/N=C(\N)C1CCCN1.
What is the InChIKey of N'-[(E)-4-[2-methyl-6-phenyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]but-1-en-3-ynyl]pyrrolidine-2-carboximidamide?
The InChIKey is ROGURLNWMKNUGN-UYRBLROPSA-N. The full InChI is InChI=1S/C29H32N6/c1-20-17-22(27-19-34-29(35-27)26-13-8-16-32-26)18-24(21-9-3-2-4-10-21)23(20)11-5-6-14-33-28(30)25-12-7-15-31-25/h2-4,6,9-10,14,17-19,25-26,31-32H,7-8,12-13,15-16H2,1H3,(H2,30,33)(H,34,35)/b14-6+/t25?,26-/m0/s1.
What are the key properties of N'-[(E)-4-[2-methyl-6-phenyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]but-1-en-3-ynyl]pyrrolidine-2-carboximidamide?
N'-[(E)-4-[2-methyl-6-phenyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]but-1-en-3-ynyl]pyrrolidine-2-carboximidamide has a molecular weight of 464.62 g/mol, XLogP of 4.45, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-4-[2-methyl-6-phenyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]but-1-en-3-ynyl]pyrrolidine-2-carboximidamide is sourced from PubChem (CID 145269743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).