1-[3-[2-[3-ethenyl-2-[1-(ethylamino)ethenyl]imidazol-4-yl]ethynyl]-4-methylphenyl]-2-(3-imidazol-1-yl-5-methylphenyl)ethanone;hydrate

C30H31N5O2 — CID 158162046

IUPAC1-[3-[2-[3-ethenyl-2-[1-(ethylamino)ethenyl]imidazol-4-yl]ethynyl]-4-methylphenyl]-2-(3-imidazol-1-yl-5-methylphenyl)ethanone;hydrate
SMILESC=Cn1c(C#Cc2cc(C(=O)Cc3cc(C)cc(-n4ccnc4)c3)ccc2C)cnc1C(=C)NCC.O
InChIInChI=1S/C30H29N5O.H2O/c1-6-32-23(5)30-33-19-27(35(30)7-2)11-10-25-18-26(9-8-22(25)4)29(36)17-24-14-21(3)15-28(16-24)34-13-12-31-20-34;/h7-9,12-16,18-20,32H,2,5-6,17H2,1,3-4H3;1H2
InChIKeyANDUWBNJRPGCEF-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.37
Rot. Bonds8

About 1-[3-[2-[3-ethenyl-2-[1-(ethylamino)ethenyl]imidazol-4-yl]ethynyl]-4-methylphenyl]-2-(3-imidazol-1-yl-5-methylphenyl)ethanone;hydrate

1-[3-[2-[3-ethenyl-2-[1-(ethylamino)ethenyl]imidazol-4-yl]ethynyl]-4-methylphenyl]-2-(3-imidazol-1-yl-5-methylphenyl)ethanone;hydrate (PubChem CID 158162046) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-[3-[2-[3-ethenyl-2-[1-(ethylamino)ethenyl]imidazol-4-yl]ethynyl]-4-methylphenyl]-2-(3-imidazol-1-yl-5-methylphenyl)ethanone;hydrate.

Molecular Properties

Compound Name1-[3-[2-[3-ethenyl-2-[1-(ethylamino)ethenyl]imidazol-4-yl]ethynyl]-4-methylphenyl]-2-(3-imidazol-1-yl-5-methylphenyl)ethanone;hydrate
PubChem CID158162046
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name1-[3-[2-[3-ethenyl-2-[1-(ethylamino)ethenyl]imidazol-4-yl]ethynyl]-4-methylphenyl]-2-(3-imidazol-1-yl-5-methylphenyl)ethanone;hydrate
SMILESC=Cn1c(C#Cc2cc(C(=O)Cc3cc(C)cc(-n4ccnc4)c3)ccc2C)cnc1C(=C)NCC.O
InChIInChI=1S/C30H29N5O.H2O/c1-6-32-23(5)30-33-19-27(35(30)7-2)11-10-25-18-26(9-8-22(25)4)29(36)17-24-14-21(3)15-28(16-24)34-13-12-31-20-34;/h7-9,12-16,18-20,32H,2,5-6,17H2,1,3-4H3;1H2
InChIKeyANDUWBNJRPGCEF-UHFFFAOYSA-N
XLogP4.37
TPSA96.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone
CID 148506872
2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone
CID 159744166
2-(3-imidazol-1-ylphenyl)-1-[3-[2-(4-methylpyrimidin-5-yl)ethynyl]phenyl]ethanone
CID 158569619
3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[3-methyl-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]benzamide
CID 58945619
1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
CID 158693587
2-[3-(1,1-difluoroethyl)-5-(4-methylimidazol-1-yl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methoxyphenyl]ethanone
CID 163564699
1,1-dimethyl-3-[3-[2-[2-methyl-5-[2-(4-methyl-2-pyridinyl)acetyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]urea
CID 159162688
2-(3-methylphenyl)-1-[4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone
CID 147408726
N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide
CID 24873330
N-ethyl-6-imidazol-1-ylpyridine-3-carboxamide
CID 47152181
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone
CID 148579565
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone
CID 152947061

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[3-ethenyl-2-[1-(ethylamino)ethenyl]imidazol-4-yl]ethynyl]-4-methylphenyl]-2-(3-imidazol-1-yl-5-methylphenyl)ethanone;hydrate?
The IUPAC name of 1-[3-[2-[3-ethenyl-2-[1-(ethylamino)ethenyl]imidazol-4-yl]ethynyl]-4-methylphenyl]-2-(3-imidazol-1-yl-5-methylphenyl)ethanone;hydrate (CID 158162046) is 1-[3-[2-[3-ethenyl-2-[1-(ethylamino)ethenyl]imidazol-4-yl]ethynyl]-4-methylphenyl]-2-(3-imidazol-1-yl-5-methylphenyl)ethanone;hydrate.
What is the SMILES notation for 1-[3-[2-[3-ethenyl-2-[1-(ethylamino)ethenyl]imidazol-4-yl]ethynyl]-4-methylphenyl]-2-(3-imidazol-1-yl-5-methylphenyl)ethanone;hydrate?
The canonical SMILES for 1-[3-[2-[3-ethenyl-2-[1-(ethylamino)ethenyl]imidazol-4-yl]ethynyl]-4-methylphenyl]-2-(3-imidazol-1-yl-5-methylphenyl)ethanone;hydrate is C=Cn1c(C#Cc2cc(C(=O)Cc3cc(C)cc(-n4ccnc4)c3)ccc2C)cnc1C(=C)NCC.O.
What is the InChIKey of 1-[3-[2-[3-ethenyl-2-[1-(ethylamino)ethenyl]imidazol-4-yl]ethynyl]-4-methylphenyl]-2-(3-imidazol-1-yl-5-methylphenyl)ethanone;hydrate?
The InChIKey is ANDUWBNJRPGCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O.H2O/c1-6-32-23(5)30-33-19-27(35(30)7-2)11-10-25-18-26(9-8-22(25)4)29(36)17-24-14-21(3)15-28(16-24)34-13-12-31-20-34;/h7-9,12-16,18-20,32H,2,5-6,17H2,1,3-4H3;1H2.
What are the key properties of 1-[3-[2-[3-ethenyl-2-[1-(ethylamino)ethenyl]imidazol-4-yl]ethynyl]-4-methylphenyl]-2-(3-imidazol-1-yl-5-methylphenyl)ethanone;hydrate?
1-[3-[2-[3-ethenyl-2-[1-(ethylamino)ethenyl]imidazol-4-yl]ethynyl]-4-methylphenyl]-2-(3-imidazol-1-yl-5-methylphenyl)ethanone;hydrate has a molecular weight of 493.61 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[3-ethenyl-2-[1-(ethylamino)ethenyl]imidazol-4-yl]ethynyl]-4-methylphenyl]-2-(3-imidazol-1-yl-5-methylphenyl)ethanone;hydrate is sourced from PubChem (CID 158162046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).