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

C60H66FN5O5 — CID 153276663

IUPACN-[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
SMILESO=C(CCC(=O)N/C1=C(\Cc2ccccc2)C(Cc2ccccc2)CCCCC1)NCCCCCCCCOc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1F
InChIInChI=1S/C60H66FN5O5/c61-51-39-46(41-54-60(70)66-42-55(47-28-30-49(67)31-29-47)63-53(59(66)65-54)40-45-23-13-7-14-24-45)27-32-56(51)71-36-18-4-2-1-3-17-35-62-57(68)33-34-58(69)64-52-26-16-8-15-25-48(37-43-19-9-5-10-20-43)50(52)38-44-21-11-6-12-22-44/h5-7,9-14,19-24,27-32,39,42,48,67,70H,1-4,8,15-18,25-26,33-38,40-41H2,(H,62,68)(H,64,69)/b52-50+
InChIKeyIUOCZEZALZEXIV-OTZATLMESA-N
MW956.22 g/mol
LogP12.18
Rot. Bonds23

About 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

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 (PubChem CID 153276663) has the molecular formula C60H66FN5O5 and a molecular weight of 956.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID153276663
Molecular FormulaC60H66FN5O5
Molecular Weight956.22 g/mol
Exact Mass955.50
IUPAC NameN-[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
SMILESO=C(CCC(=O)N/C1=C(\Cc2ccccc2)C(Cc2ccccc2)CCCCC1)NCCCCCCCCOc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1F
InChIInChI=1S/C60H66FN5O5/c61-51-39-46(41-54-60(70)66-42-55(47-28-30-49(67)31-29-47)63-53(59(66)65-54)40-45-23-13-7-14-24-45)27-32-56(51)71-36-18-4-2-1-3-17-35-62-57(68)33-34-58(69)64-52-26-16-8-15-25-48(37-43-19-9-5-10-20-43)50(52)38-44-21-11-6-12-22-44/h5-7,9-14,19-24,27-32,39,42,48,67,70H,1-4,8,15-18,25-26,33-38,40-41H2,(H,62,68)(H,64,69)/b52-50+
InChIKeyIUOCZEZALZEXIV-OTZATLMESA-N
XLogP12.18
TPSA138.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.22
LogP ≤ 512.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCC(=O)N/C1=C(\Cc2ccccc2)C(Cc2ccccc2)CCCCC1)NCCCCCCCCOc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1F.
What is the InChIKey of 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?
The InChIKey is IUOCZEZALZEXIV-OTZATLMESA-N. The full InChI is InChI=1S/C60H66FN5O5/c61-51-39-46(41-54-60(70)66-42-55(47-28-30-49(67)31-29-47)63-53(59(66)65-54)40-45-23-13-7-14-24-45)27-32-56(51)71-36-18-4-2-1-3-17-35-62-57(68)33-34-58(69)64-52-26-16-8-15-25-48(37-43-19-9-5-10-20-43)50(52)38-44-21-11-6-12-22-44/h5-7,9-14,19-24,27-32,39,42,48,67,70H,1-4,8,15-18,25-26,33-38,40-41H2,(H,62,68)(H,64,69)/b52-50+.
What are the key properties of 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?
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 has a molecular weight of 956.22 g/mol, XLogP of 12.18, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153276663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).