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

C32H38N6 — CID 145269659

IUPACN'-[(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
SMILESCC(C)(C)c1cccc(-c2cc(-c3cnc([C@@H]4CCCN4)[nH]3)ccc2C#C/C=C/N=C(\N)C2CCCN2)c1
InChIInChI=1S/C32H38N6/c1-32(2,3)25-11-6-10-23(19-25)26-20-24(29-21-37-31(38-29)28-13-8-18-35-28)15-14-22(26)9-4-5-16-36-30(33)27-12-7-17-34-27/h5-6,10-11,14-16,19-21,27-28,34-35H,7-8,12-13,17-18H2,1-3H3,(H2,33,36)(H,37,38)/b16-5+/t27?,28-/m0/s1
InChIKeyDBKJBTXCJLRGBB-SHTVABNMSA-N
MW506.70 g/mol
LogP5.44
Rot. Bonds5

About 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

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 (PubChem CID 145269659) has the molecular formula C32H38N6 and a molecular weight of 506.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[(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
PubChem CID145269659
Molecular FormulaC32H38N6
Molecular Weight506.70 g/mol
Exact Mass506.32
IUPAC NameN'-[(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
SMILESCC(C)(C)c1cccc(-c2cc(-c3cnc([C@@H]4CCCN4)[nH]3)ccc2C#C/C=C/N=C(\N)C2CCCN2)c1
InChIInChI=1S/C32H38N6/c1-32(2,3)25-11-6-10-23(19-25)26-20-24(29-21-37-31(38-29)28-13-8-18-35-28)15-14-22(26)9-4-5-16-36-30(33)27-12-7-17-34-27/h5-6,10-11,14-16,19-21,27-28,34-35H,7-8,12-13,17-18H2,1-3H3,(H2,33,36)(H,37,38)/b16-5+/t27?,28-/m0/s1
InChIKeyDBKJBTXCJLRGBB-SHTVABNMSA-N
XLogP5.44
TPSA91.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.70
LogP ≤ 55.44
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cccc(-c2cc(-c3cnc([C@@H]4CCCN4)[nH]3)ccc2C#C/C=C/N=C(\N)C2CCCN2)c1.
What is the InChIKey of 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?
The InChIKey is DBKJBTXCJLRGBB-SHTVABNMSA-N. The full InChI is InChI=1S/C32H38N6/c1-32(2,3)25-11-6-10-23(19-25)26-20-24(29-21-37-31(38-29)28-13-8-18-35-28)15-14-22(26)9-4-5-16-36-30(33)27-12-7-17-34-27/h5-6,10-11,14-16,19-21,27-28,34-35H,7-8,12-13,17-18H2,1-3H3,(H2,33,36)(H,37,38)/b16-5+/t27?,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 506.70 g/mol, XLogP of 5.44, 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-(3-tert-butylphenyl)-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]but-1-en-3-ynyl]pyrrolidine-2-carboximidamide is sourced from PubChem (CID 145269659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).