3-benzyl-5-(4-propoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(2-hydroxyethoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one

C61H64N6O7 — CID 158639665

IUPAC3-benzyl-5-(4-propoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(2-hydroxyethoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one
SMILESCCCOc1ccc(-c2cnc(N)c(Cc3ccccc3)n2)cc1.CCOC(OCC)C(=O)Cc1ccccc1.OCCOc1ccc(-c2cn3c(O)c(Cc4ccccc4)nc3c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C28H25N3O3.C20H21N3O.C13H18O3/c32-15-16-34-23-13-11-22(12-14-23)26-19-31-27(24(29-26)17-20-7-3-1-4-8-20)30-25(28(31)33)18-21-9-5-2-6-10-21;1-2-12-24-17-10-8-16(9-11-17)19-14-22-20(21)18(23-19)13-15-6-4-3-5-7-15;1-3-15-13(16-4-2)12(14)10-11-8-6-5-7-9-11/h1-14,19,32-33H,15-18H2;3-11,14H,2,12-13H2,1H3,(H2,21,22);5-9,13H,3-4,10H2,1-2H3
InChIKeyGGBUHPWUTSOFIU-UHFFFAOYSA-N
MW993.22 g/mol
LogP10.96
Rot. Bonds21

About 3-benzyl-5-(4-propoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(2-hydroxyethoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one

3-benzyl-5-(4-propoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(2-hydroxyethoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one (PubChem CID 158639665) has the molecular formula C61H64N6O7 and a molecular weight of 993.22 g/mol. Its IUPAC name is 3-benzyl-5-(4-propoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(2-hydroxyethoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one.

Molecular Properties

Compound Name3-benzyl-5-(4-propoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(2-hydroxyethoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one
PubChem CID158639665
Molecular FormulaC61H64N6O7
Molecular Weight993.22 g/mol
Exact Mass992.48
IUPAC Name3-benzyl-5-(4-propoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(2-hydroxyethoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one
SMILESCCCOc1ccc(-c2cnc(N)c(Cc3ccccc3)n2)cc1.CCOC(OCC)C(=O)Cc1ccccc1.OCCOc1ccc(-c2cn3c(O)c(Cc4ccccc4)nc3c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C28H25N3O3.C20H21N3O.C13H18O3/c32-15-16-34-23-13-11-22(12-14-23)26-19-31-27(24(29-26)17-20-7-3-1-4-8-20)30-25(28(31)33)18-21-9-5-2-6-10-21;1-2-12-24-17-10-8-16(9-11-17)19-14-22-20(21)18(23-19)13-15-6-4-3-5-7-15;1-3-15-13(16-4-2)12(14)10-11-8-6-5-7-9-11/h1-14,19,32-33H,15-18H2;3-11,14H,2,12-13H2,1H3,(H2,21,22);5-9,13H,3-4,10H2,1-2H3
InChIKeyGGBUHPWUTSOFIU-UHFFFAOYSA-N
XLogP10.96
TPSA176.44 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.22
LogP ≤ 510.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-(7-Methyl-2-propyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenoxy]-phenyl-acetic acid
CID 15287883
2-[[4-(6-Aminohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
CID 146226111
2-[[4-(8-Aminooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
CID 146226114
N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]-N'-(2,3-dibenzylcycloocten-1-yl)butanediamide
CID 152213211
N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]-N'-[(1E)-2,3-dibenzylcycloocten-1-yl]butanediamide
CID 153276663
6-(4-(2-Aminoethoxy)phenyl)-8-benzyl-2-(4-hydroxybenzyl)imidazo[1,2-a]pyrazin-3(7h)-one
CID 155920432
2-(4-(2-Aminoethoxy)benzyl)-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(7h)-one
CID 155920433
[8-Benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate
CID 10305148
2-[4-[4-[3-(Benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]phenoxy]-2-phenylacetic acid
CID 11156745
2-[4-[3-(Benzylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]-3-phenylpropanoic acid
CID 16749665
[6-(4-Acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methyl]-8-benzylimidazo[1,2-a]pyrazin-3-yl]oxymethyl acetate
CID 58960213
[6-(4-Acetyloxyphenyl)-2,8-dibenzylimidazo[1,2-a]pyrazin-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 68102955

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(4-propoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(2-hydroxyethoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one?
The IUPAC name of 3-benzyl-5-(4-propoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(2-hydroxyethoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one (CID 158639665) is 3-benzyl-5-(4-propoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(2-hydroxyethoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one.
What is the SMILES notation for 3-benzyl-5-(4-propoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(2-hydroxyethoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one?
The canonical SMILES for 3-benzyl-5-(4-propoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(2-hydroxyethoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one is CCCOc1ccc(-c2cnc(N)c(Cc3ccccc3)n2)cc1.CCOC(OCC)C(=O)Cc1ccccc1.OCCOc1ccc(-c2cn3c(O)c(Cc4ccccc4)nc3c(Cc3ccccc3)n2)cc1.
What is the InChIKey of 3-benzyl-5-(4-propoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(2-hydroxyethoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one?
The InChIKey is GGBUHPWUTSOFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3.C20H21N3O.C13H18O3/c32-15-16-34-23-13-11-22(12-14-23)26-19-31-27(24(29-26)17-20-7-3-1-4-8-20)30-25(28(31)33)18-21-9-5-2-6-10-21;1-2-12-24-17-10-8-16(9-11-17)19-14-22-20(21)18(23-19)13-15-6-4-3-5-7-15;1-3-15-13(16-4-2)12(14)10-11-8-6-5-7-9-11/h1-14,19,32-33H,15-18H2;3-11,14H,2,12-13H2,1H3,(H2,21,22);5-9,13H,3-4,10H2,1-2H3.
What are the key properties of 3-benzyl-5-(4-propoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(2-hydroxyethoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one?
3-benzyl-5-(4-propoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(2-hydroxyethoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one has a molecular weight of 993.22 g/mol, XLogP of 10.96, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(4-propoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(2-hydroxyethoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one is sourced from PubChem (CID 158639665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).