4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-(4-hydroxyphenyl)propan-2-one;hydrate

C56H56N6O9 — CID 160565503

IUPAC4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-(4-hydroxyphenyl)propan-2-one;hydrate
SMILESCCOC(OCC)C(=O)Cc1ccc(O)cc1.Nc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1.O.Oc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1
InChIInChI=1S/C26H21N3O3.C17H15N3O.C13H18O4.H2O/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17;18-17-15(10-12-4-2-1-3-5-12)20-16(11-19-17)13-6-8-14(21)9-7-13;1-3-16-13(17-4-2)12(15)9-10-5-7-11(14)8-6-10;/h1-13,16,30-32H,14-15H2;1-9,11,21H,10H2,(H2,18,19);5-8,13-14H,3-4,9H2,1-2H3;1H2
InChIKeyNHVJPOJTINUDOG-UHFFFAOYSA-N
MW957.10 g/mol
LogP8.80
Rot. Bonds15

About 4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-(4-hydroxyphenyl)propan-2-one;hydrate

4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-(4-hydroxyphenyl)propan-2-one;hydrate (PubChem CID 160565503) has the molecular formula C56H56N6O9 and a molecular weight of 957.10 g/mol. Its IUPAC name is 4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-(4-hydroxyphenyl)propan-2-one;hydrate.

Molecular Properties

Compound Name4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-(4-hydroxyphenyl)propan-2-one;hydrate
PubChem CID160565503
Molecular FormulaC56H56N6O9
Molecular Weight957.10 g/mol
Exact Mass956.41
IUPAC Name4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-(4-hydroxyphenyl)propan-2-one;hydrate
SMILESCCOC(OCC)C(=O)Cc1ccc(O)cc1.Nc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1.O.Oc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1
InChIInChI=1S/C26H21N3O3.C17H15N3O.C13H18O4.H2O/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17;18-17-15(10-12-4-2-1-3-5-12)20-16(11-19-17)13-6-8-14(21)9-7-13;1-3-16-13(17-4-2)12(15)9-10-5-7-11(14)8-6-10;/h1-13,16,30-32H,14-15H2;1-9,11,21H,10H2,(H2,18,19);5-8,13-14H,3-4,9H2,1-2H3;1H2
InChIKeyNHVJPOJTINUDOG-UHFFFAOYSA-N
XLogP8.80
TPSA250.17 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500957.10
LogP ≤ 58.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-(4-hydroxyphenyl)propan-2-one;hydrate?
The IUPAC name of 4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-(4-hydroxyphenyl)propan-2-one;hydrate (CID 160565503) is 4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-(4-hydroxyphenyl)propan-2-one;hydrate.
What is the SMILES notation for 4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-(4-hydroxyphenyl)propan-2-one;hydrate?
The canonical SMILES for 4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-(4-hydroxyphenyl)propan-2-one;hydrate is CCOC(OCC)C(=O)Cc1ccc(O)cc1.Nc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1.O.Oc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1.
What is the InChIKey of 4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-(4-hydroxyphenyl)propan-2-one;hydrate?
The InChIKey is NHVJPOJTINUDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3.C17H15N3O.C13H18O4.H2O/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17;18-17-15(10-12-4-2-1-3-5-12)20-16(11-19-17)13-6-8-14(21)9-7-13;1-3-16-13(17-4-2)12(15)9-10-5-7-11(14)8-6-10;/h1-13,16,30-32H,14-15H2;1-9,11,21H,10H2,(H2,18,19);5-8,13-14H,3-4,9H2,1-2H3;1H2.
What are the key properties of 4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-(4-hydroxyphenyl)propan-2-one;hydrate?
4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-(4-hydroxyphenyl)propan-2-one;hydrate has a molecular weight of 957.10 g/mol, XLogP of 8.80, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-(4-hydroxyphenyl)propan-2-one;hydrate is sourced from PubChem (CID 160565503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).