benzyl 2-iodo-3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;3-methyl-7-phenylmethoxycarbonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid

C31H33IN6O6 — CID 157239694

IUPACbenzyl 2-iodo-3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;3-methyl-7-phenylmethoxycarbonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid
SMILESCc1c(C(=O)O)nc2n1CCN(C(=O)OCc1ccccc1)C2.Cc1c(I)nc2n1CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C16H17N3O4.C15H16IN3O2/c1-11-14(15(20)21)17-13-9-18(7-8-19(11)13)16(22)23-10-12-5-3-2-4-6-12;1-11-14(16)17-13-9-18(7-8-19(11)13)15(20)21-10-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,20,21);2-6H,7-10H2,1H3
InChIKeyAVBDGLHOVURZCA-UHFFFAOYSA-N
MW712.55 g/mol
LogP4.99
Rot. Bonds5

About benzyl 2-iodo-3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;3-methyl-7-phenylmethoxycarbonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid

benzyl 2-iodo-3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;3-methyl-7-phenylmethoxycarbonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid (PubChem CID 157239694) has the molecular formula C31H33IN6O6 and a molecular weight of 712.55 g/mol. Its IUPAC name is benzyl 2-iodo-3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;3-methyl-7-phenylmethoxycarbonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Namebenzyl 2-iodo-3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;3-methyl-7-phenylmethoxycarbonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid
PubChem CID157239694
Molecular FormulaC31H33IN6O6
Molecular Weight712.55 g/mol
Exact Mass712.15
IUPAC Namebenzyl 2-iodo-3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;3-methyl-7-phenylmethoxycarbonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid
SMILESCc1c(C(=O)O)nc2n1CCN(C(=O)OCc1ccccc1)C2.Cc1c(I)nc2n1CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C16H17N3O4.C15H16IN3O2/c1-11-14(15(20)21)17-13-9-18(7-8-19(11)13)16(22)23-10-12-5-3-2-4-6-12;1-11-14(16)17-13-9-18(7-8-19(11)13)15(20)21-10-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,20,21);2-6H,7-10H2,1H3
InChIKeyAVBDGLHOVURZCA-UHFFFAOYSA-N
XLogP4.99
TPSA132.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 58417718
7-phenylmethoxycarbonyl-2-propan-2-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylic acid
CID 125455073
7-phenylmethoxycarbonyl-2-propyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylic acid
CID 125451270
benzyl 3-(fluorosulfonylmethyl)-2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 165459239
6-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylic acid
CID 167722559
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 2-[(2R)-butan-2-yl]-3-(chloromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 125452882
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 1-methyl-3-oxo-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 112547120
benzyl 3-(chlorosulfonylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 125452006
benzyl 3-(1-amino-2-phenylmethoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride
CID 159637985
benzyl 3-[(1S)-1-amino-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride
CID 159637984

Frequently Asked Questions

What is the IUPAC name of benzyl 2-iodo-3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;3-methyl-7-phenylmethoxycarbonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid?
The IUPAC name of benzyl 2-iodo-3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;3-methyl-7-phenylmethoxycarbonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid (CID 157239694) is benzyl 2-iodo-3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;3-methyl-7-phenylmethoxycarbonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid.
What is the SMILES notation for benzyl 2-iodo-3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;3-methyl-7-phenylmethoxycarbonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid?
The canonical SMILES for benzyl 2-iodo-3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;3-methyl-7-phenylmethoxycarbonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid is Cc1c(C(=O)O)nc2n1CCN(C(=O)OCc1ccccc1)C2.Cc1c(I)nc2n1CCN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 2-iodo-3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;3-methyl-7-phenylmethoxycarbonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid?
The InChIKey is AVBDGLHOVURZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4.C15H16IN3O2/c1-11-14(15(20)21)17-13-9-18(7-8-19(11)13)16(22)23-10-12-5-3-2-4-6-12;1-11-14(16)17-13-9-18(7-8-19(11)13)15(20)21-10-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,20,21);2-6H,7-10H2,1H3.
What are the key properties of benzyl 2-iodo-3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;3-methyl-7-phenylmethoxycarbonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid?
benzyl 2-iodo-3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;3-methyl-7-phenylmethoxycarbonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid has a molecular weight of 712.55 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-iodo-3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;3-methyl-7-phenylmethoxycarbonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 157239694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).