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

C67H76N6O7 — CID 161070013

IUPAC3-benzyl-5-(4-hexoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(5-hydroxypentoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one
SMILESCCCCCCOc1ccc(-c2cnc(N)c(Cc3ccccc3)n2)cc1.CCOC(OCC)C(=O)Cc1ccccc1.OCCCCCOc1ccc(-c2cn3c(O)c(Cc4ccccc4)nc3c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C31H31N3O3.C23H27N3O.C13H18O3/c35-18-8-3-9-19-37-26-16-14-25(15-17-26)29-22-34-30(27(32-29)20-23-10-4-1-5-11-23)33-28(31(34)36)21-24-12-6-2-7-13-24;1-2-3-4-8-15-27-20-13-11-19(12-14-20)22-17-25-23(24)21(26-22)16-18-9-6-5-7-10-18;1-3-15-13(16-4-2)12(14)10-11-8-6-5-7-9-11/h1-2,4-7,10-17,22,35-36H,3,8-9,18-21H2;5-7,9-14,17H,2-4,8,15-16H2,1H3,(H2,24,25);5-9,13H,3-4,10H2,1-2H3
InChIKeyIEGKGITZTPVBRC-UHFFFAOYSA-N
MW1077.38 g/mol
LogP13.30
Rot. Bonds27

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

3-benzyl-5-(4-hexoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(5-hydroxypentoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one (PubChem CID 161070013) has the molecular formula C67H76N6O7 and a molecular weight of 1077.38 g/mol. Its IUPAC name is 3-benzyl-5-(4-hexoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(5-hydroxypentoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one.

Molecular Properties

Compound Name3-benzyl-5-(4-hexoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(5-hydroxypentoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one
PubChem CID161070013
Molecular FormulaC67H76N6O7
Molecular Weight1077.38 g/mol
Exact Mass1076.58
IUPAC Name3-benzyl-5-(4-hexoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(5-hydroxypentoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one
SMILESCCCCCCOc1ccc(-c2cnc(N)c(Cc3ccccc3)n2)cc1.CCOC(OCC)C(=O)Cc1ccccc1.OCCCCCOc1ccc(-c2cn3c(O)c(Cc4ccccc4)nc3c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C31H31N3O3.C23H27N3O.C13H18O3/c35-18-8-3-9-19-37-26-16-14-25(15-17-26)29-22-34-30(27(32-29)20-23-10-4-1-5-11-23)33-28(31(34)36)21-24-12-6-2-7-13-24;1-2-3-4-8-15-27-20-13-11-19(12-14-20)22-17-25-23(24)21(26-22)16-18-9-6-5-7-10-18;1-3-15-13(16-4-2)12(14)10-11-8-6-5-7-9-11/h1-2,4-7,10-17,22,35-36H,3,8-9,18-21H2;5-7,9-14,17H,2-4,8,15-16H2,1H3,(H2,24,25);5-9,13H,3-4,10H2,1-2H3
InChIKeyIEGKGITZTPVBRC-UHFFFAOYSA-N
XLogP13.30
TPSA176.44 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.38
LogP ≤ 513.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(4-hexoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(5-hydroxypentoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one?
The IUPAC name of 3-benzyl-5-(4-hexoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(5-hydroxypentoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one (CID 161070013) is 3-benzyl-5-(4-hexoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(5-hydroxypentoxy)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-hexoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(5-hydroxypentoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one?
The canonical SMILES for 3-benzyl-5-(4-hexoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(5-hydroxypentoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one is CCCCCCOc1ccc(-c2cnc(N)c(Cc3ccccc3)n2)cc1.CCOC(OCC)C(=O)Cc1ccccc1.OCCCCCOc1ccc(-c2cn3c(O)c(Cc4ccccc4)nc3c(Cc3ccccc3)n2)cc1.
What is the InChIKey of 3-benzyl-5-(4-hexoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(5-hydroxypentoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one?
The InChIKey is IEGKGITZTPVBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3.C23H27N3O.C13H18O3/c35-18-8-3-9-19-37-26-16-14-25(15-17-26)29-22-34-30(27(32-29)20-23-10-4-1-5-11-23)33-28(31(34)36)21-24-12-6-2-7-13-24;1-2-3-4-8-15-27-20-13-11-19(12-14-20)22-17-25-23(24)21(26-22)16-18-9-6-5-7-10-18;1-3-15-13(16-4-2)12(14)10-11-8-6-5-7-9-11/h1-2,4-7,10-17,22,35-36H,3,8-9,18-21H2;5-7,9-14,17H,2-4,8,15-16H2,1H3,(H2,24,25);5-9,13H,3-4,10H2,1-2H3.
What are the key properties of 3-benzyl-5-(4-hexoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(5-hydroxypentoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one?
3-benzyl-5-(4-hexoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(5-hydroxypentoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one has a molecular weight of 1077.38 g/mol, XLogP of 13.30, 27 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(4-hexoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(5-hydroxypentoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one is sourced from PubChem (CID 161070013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).