3-methyl-1-[2-[4-[2-[4-[4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]phenyl]cyclohexa-1,3-dien-1-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one

C38H50N6O2 — CID 123434685

IUPAC3-methyl-1-[2-[4-[2-[4-[4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]phenyl]cyclohexa-1,3-dien-1-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCC1C1N=C(C#CC2=CC=C(c3ccc(C4=NC(C5CCCN5C(=O)CC(C)C)NC4)cc3)CC2)CN1
InChIInChI=1S/C38H50N6O2/c1-25(2)21-35(45)43-19-5-7-33(43)37-39-23-31(41-37)18-11-27-9-12-28(13-10-27)29-14-16-30(17-15-29)32-24-40-38(42-32)34-8-6-20-44(34)36(46)22-26(3)4/h9,12,14-17,25-26,33-34,37-40H,5-8,10,13,19-24H2,1-4H3
InChIKeyPMDZNGDJMYQVGG-UHFFFAOYSA-N
MW622.86 g/mol
LogP4.96
Rot. Bonds8

About 3-methyl-1-[2-[4-[2-[4-[4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]phenyl]cyclohexa-1,3-dien-1-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one

3-methyl-1-[2-[4-[2-[4-[4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]phenyl]cyclohexa-1,3-dien-1-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 123434685) has the molecular formula C38H50N6O2 and a molecular weight of 622.86 g/mol. Its IUPAC name is 3-methyl-1-[2-[4-[2-[4-[4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]phenyl]cyclohexa-1,3-dien-1-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[2-[4-[2-[4-[4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]phenyl]cyclohexa-1,3-dien-1-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
PubChem CID123434685
Molecular FormulaC38H50N6O2
Molecular Weight622.86 g/mol
Exact Mass622.40
IUPAC Name3-methyl-1-[2-[4-[2-[4-[4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]phenyl]cyclohexa-1,3-dien-1-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCC1C1N=C(C#CC2=CC=C(c3ccc(C4=NC(C5CCCN5C(=O)CC(C)C)NC4)cc3)CC2)CN1
InChIInChI=1S/C38H50N6O2/c1-25(2)21-35(45)43-19-5-7-33(43)37-39-23-31(41-37)18-11-27-9-12-28(13-10-27)29-14-16-30(17-15-29)32-24-40-38(42-32)34-8-6-20-44(34)36(46)22-26(3)4/h9,12,14-17,25-26,33-34,37-40H,5-8,10,13,19-24H2,1-4H3
InChIKeyPMDZNGDJMYQVGG-UHFFFAOYSA-N
XLogP4.96
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.86
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methyl-1-[2-[4-[2-[4-[4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]phenyl]cyclohexa-1,3-dien-1-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[4-[4-[6-[C-(aminomethyl)-N-[fluoro-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]carbonimidoyl]naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methylbutan-1-one
CID 123791871
[3-[(2-Methylcyclohexa-2,4-dien-1-yl)methylcarbamoylamino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium
CID 142988287
1-[3-Imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]urea
CID 142988288
methyl N-[1-[2-[4-[2-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]-4-methylpyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123924742
methyl N-[1-[2-[4-[4-[1-(4-butyl-4-ethyl-2-prop-1-enylcyclopentyl)ethenyl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123942034
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylcarbamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 161165393
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 161298420
tert-butyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 161298421
(2S)-2,3-dimethyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 161346806

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[4-[2-[4-[4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]phenyl]cyclohexa-1,3-dien-1-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[2-[4-[2-[4-[4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]phenyl]cyclohexa-1,3-dien-1-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one (CID 123434685) is 3-methyl-1-[2-[4-[2-[4-[4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]phenyl]cyclohexa-1,3-dien-1-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[2-[4-[2-[4-[4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]phenyl]cyclohexa-1,3-dien-1-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[2-[4-[2-[4-[4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]phenyl]cyclohexa-1,3-dien-1-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one is CC(C)CC(=O)N1CCCC1C1N=C(C#CC2=CC=C(c3ccc(C4=NC(C5CCCN5C(=O)CC(C)C)NC4)cc3)CC2)CN1.
What is the InChIKey of 3-methyl-1-[2-[4-[2-[4-[4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]phenyl]cyclohexa-1,3-dien-1-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is PMDZNGDJMYQVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N6O2/c1-25(2)21-35(45)43-19-5-7-33(43)37-39-23-31(41-37)18-11-27-9-12-28(13-10-27)29-14-16-30(17-15-29)32-24-40-38(42-32)34-8-6-20-44(34)36(46)22-26(3)4/h9,12,14-17,25-26,33-34,37-40H,5-8,10,13,19-24H2,1-4H3.
What are the key properties of 3-methyl-1-[2-[4-[2-[4-[4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]phenyl]cyclohexa-1,3-dien-1-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
3-methyl-1-[2-[4-[2-[4-[4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]phenyl]cyclohexa-1,3-dien-1-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 622.86 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[4-[2-[4-[4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]phenyl]cyclohexa-1,3-dien-1-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 123434685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).