methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-(2-phenylethyl)imidazol-4-yl]propanoate

C26H26N6O2 — CID 67880079

IUPACmethyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-(2-phenylethyl)imidazol-4-yl]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-n3cc(CCC(=O)OC)nc3CCc3ccccc3)nn2)cc1
InChIInChI=1S/C26H26N6O2/c1-34-25(33)16-12-21-17-32(23(29-21)14-7-18-5-3-2-4-6-18)24-15-13-22(30-31-24)19-8-10-20(11-9-19)26(27)28/h2-6,8-11,13,15,17H,7,12,14,16H2,1H3,(H3,27,28)
InChIKeyBGYDTPOUGUSODM-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.50
Rot. Bonds9

About methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-(2-phenylethyl)imidazol-4-yl]propanoate

methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-(2-phenylethyl)imidazol-4-yl]propanoate (PubChem CID 67880079) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-(2-phenylethyl)imidazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-(2-phenylethyl)imidazol-4-yl]propanoate
PubChem CID67880079
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Namemethyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-(2-phenylethyl)imidazol-4-yl]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-n3cc(CCC(=O)OC)nc3CCc3ccccc3)nn2)cc1
InChIInChI=1S/C26H26N6O2/c1-34-25(33)16-12-21-17-32(23(29-21)14-7-18-5-3-2-4-6-18)24-15-13-22(30-31-24)19-8-10-20(11-9-19)26(27)28/h2-6,8-11,13,15,17H,7,12,14,16H2,1H3,(H3,27,28)
InChIKeyBGYDTPOUGUSODM-UHFFFAOYSA-N
XLogP3.50
TPSA119.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-methylimidazol-4-yl]propanoate
CID 67813917
methyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride
CID 19419798
methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate
CID 19376405
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
methyl 3-[1-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]imidazol-4-yl]propanoate
CID 19376573
methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-2-yl]-2-(dimethylamino)propanoate
CID 19376447
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate
CID 18412611
methyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate
CID 22098876
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride
CID 22098732
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412610
3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-4-yl]-2-hydroxypropanoic acid
CID 19376443
methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate
CID 19376593

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-(2-phenylethyl)imidazol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-(2-phenylethyl)imidazol-4-yl]propanoate (CID 67880079) is methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-(2-phenylethyl)imidazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-(2-phenylethyl)imidazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-(2-phenylethyl)imidazol-4-yl]propanoate is [H]/N=C(\N)c1ccc(-c2ccc(-n3cc(CCC(=O)OC)nc3CCc3ccccc3)nn2)cc1.
What is the InChIKey of methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-(2-phenylethyl)imidazol-4-yl]propanoate?
The InChIKey is BGYDTPOUGUSODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-34-25(33)16-12-21-17-32(23(29-21)14-7-18-5-3-2-4-6-18)24-15-13-22(30-31-24)19-8-10-20(11-9-19)26(27)28/h2-6,8-11,13,15,17H,7,12,14,16H2,1H3,(H3,27,28).
What are the key properties of methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-(2-phenylethyl)imidazol-4-yl]propanoate?
methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-(2-phenylethyl)imidazol-4-yl]propanoate has a molecular weight of 454.53 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-(2-phenylethyl)imidazol-4-yl]propanoate is sourced from PubChem (CID 67880079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).