methyl 3-[[(7-hex-5-ynoyl-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]methyl]benzoate

C28H28N4O4 — CID 146072805

IUPACmethyl 3-[[(7-hex-5-ynoyl-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]methyl]benzoate
SMILESC#CCCCC(=O)N1CCn2cc(C(=O)NCc3cccc(C(=O)OC)c3)nc2C1c1ccccc1
InChIInChI=1S/C28H28N4O4/c1-3-4-6-14-24(33)32-16-15-31-19-23(30-26(31)25(32)21-11-7-5-8-12-21)27(34)29-18-20-10-9-13-22(17-20)28(35)36-2/h1,5,7-13,17,19,25H,4,6,14-16,18H2,2H3,(H,29,34)
InChIKeyBHLPFQJXFZQFRZ-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.33
Rot. Bonds8

About methyl 3-[[(7-hex-5-ynoyl-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]methyl]benzoate

methyl 3-[[(7-hex-5-ynoyl-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]methyl]benzoate (PubChem CID 146072805) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is methyl 3-[[(7-hex-5-ynoyl-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(7-hex-5-ynoyl-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]methyl]benzoate
PubChem CID146072805
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Namemethyl 3-[[(7-hex-5-ynoyl-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]methyl]benzoate
SMILESC#CCCCC(=O)N1CCn2cc(C(=O)NCc3cccc(C(=O)OC)c3)nc2C1c1ccccc1
InChIInChI=1S/C28H28N4O4/c1-3-4-6-14-24(33)32-16-15-31-19-23(30-26(31)25(32)21-11-7-5-8-12-21)27(34)29-18-20-10-9-13-22(17-20)28(35)36-2/h1,5,7-13,17,19,25H,4,6,14-16,18H2,2H3,(H,29,34)
InChIKeyBHLPFQJXFZQFRZ-UHFFFAOYSA-N
XLogP3.33
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[(7-hex-5-ynoyl-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]methyl]benzoate with MolForge

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Related Compounds

7-hex-5-ynoyl-N-(2-phenoxyethyl)-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
CID 146072806
methyl 3-[2-[[7-(furan-3-ylmethyl)-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl]amino]ethyl]benzoate
CID 146072629
formic acid;3-[[[7-(2-phenoxyethyl)-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl]amino]methyl]benzoic acid
CID 155882575
7-(2-methylprop-2-enoyl)-N-[(1-methylpyrazol-4-yl)methyl]-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
CID 146072668
7-[(4-hydroxyphenyl)methyl]-8-phenyl-N-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
CID 146072592
methyl 3-(acetamidomethyl)benzoate
CID 20717921
8-methyl-7-(4-methylpentanoyl)-N-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155863960
methyl 3-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]benzoate
CID 71971159
methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
CID 58009722
methyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
CID 28640040
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
N-[[3-(methylcarbamoyl)phenyl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide
CID 55986573

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(7-hex-5-ynoyl-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 3-[[(7-hex-5-ynoyl-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]methyl]benzoate (CID 146072805) is methyl 3-[[(7-hex-5-ynoyl-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(7-hex-5-ynoyl-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[(7-hex-5-ynoyl-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]methyl]benzoate is C#CCCCC(=O)N1CCn2cc(C(=O)NCc3cccc(C(=O)OC)c3)nc2C1c1ccccc1.
What is the InChIKey of methyl 3-[[(7-hex-5-ynoyl-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]methyl]benzoate?
The InChIKey is BHLPFQJXFZQFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-3-4-6-14-24(33)32-16-15-31-19-23(30-26(31)25(32)21-11-7-5-8-12-21)27(34)29-18-20-10-9-13-22(17-20)28(35)36-2/h1,5,7-13,17,19,25H,4,6,14-16,18H2,2H3,(H,29,34).
What are the key properties of methyl 3-[[(7-hex-5-ynoyl-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]methyl]benzoate?
methyl 3-[[(7-hex-5-ynoyl-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]methyl]benzoate has a molecular weight of 484.56 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(7-hex-5-ynoyl-8-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carbonyl)amino]methyl]benzoate is sourced from PubChem (CID 146072805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).