[8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate

C39H41N3O7 — CID 10305148

IUPAC[8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate
SMILESCCCC(=O)OCOc1c(Cc2ccc(OC(=O)CCC)cc2)nc2c(Cc3ccccc3)nc(-c3ccc(OC(=O)CCC)cc3)cn12
InChIInChI=1S/C39H41N3O7/c1-4-10-35(43)46-26-47-39-33(24-28-15-19-30(20-16-28)48-36(44)11-5-2)41-38-32(23-27-13-8-7-9-14-27)40-34(25-42(38)39)29-17-21-31(22-18-29)49-37(45)12-6-3/h7-9,13-22,25H,4-6,10-12,23-24,26H2,1-3H3
InChIKeyYQAKRGVNRDIQKX-UHFFFAOYSA-N
MW663.77 g/mol
LogP7.67
Rot. Bonds16

About [8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate

[8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate (PubChem CID 10305148) has the molecular formula C39H41N3O7 and a molecular weight of 663.77 g/mol. Its IUPAC name is [8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate.

Molecular Properties

Compound Name[8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate
PubChem CID10305148
Molecular FormulaC39H41N3O7
Molecular Weight663.77 g/mol
Exact Mass663.29
IUPAC Name[8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate
SMILESCCCC(=O)OCOc1c(Cc2ccc(OC(=O)CCC)cc2)nc2c(Cc3ccccc3)nc(-c3ccc(OC(=O)CCC)cc3)cn12
InChIInChI=1S/C39H41N3O7/c1-4-10-35(43)46-26-47-39-33(24-28-15-19-30(20-16-28)48-36(44)11-5-2)41-38-32(23-27-13-8-7-9-14-27)40-34(25-42(38)39)29-17-21-31(22-18-29)49-37(45)12-6-3/h7-9,13-22,25H,4-6,10-12,23-24,26H2,1-3H3
InChIKeyYQAKRGVNRDIQKX-UHFFFAOYSA-N
XLogP7.67
TPSA118.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.77
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-Methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 146659124
2-(4-Ethoxyphenyl)imidazo[1,2-a]pyridine
CID 720519
2-(4-Propoxyphenyl)imidazo[1,2-a]pyridine
CID 2876085
(4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]butoxy]phenyl)imidazo[1,2-a]pyridine
CID 10479214
3-(4-Propan-2-yloxyphenyl)-6-(6-propan-2-yloxy-3-pyridinyl)imidazo[1,2-a]pyridine
CID 134179257
7-Methyl-3,6-bis(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179283
3-(4-Cyclopropyloxyphenyl)-6-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179286
5-Methyl-3,6-bis(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179296
3-[4-[(2-Methylpropan-2-yl)oxy]phenyl]-6-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179301
3,6-Bis(4-isopropoxyphenyl)imidazo[1,2-a]pyridine
CID 134179604
6-(2-Methyl-4-propan-2-yloxyphenyl)-3-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179844
Propan-2-yl 4-[3-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-6-yl]benzoate
CID 134179845

Frequently Asked Questions

What is the IUPAC name of [8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate?
The IUPAC name of [8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate (CID 10305148) is [8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate.
What is the SMILES notation for [8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate?
The canonical SMILES for [8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate is CCCC(=O)OCOc1c(Cc2ccc(OC(=O)CCC)cc2)nc2c(Cc3ccccc3)nc(-c3ccc(OC(=O)CCC)cc3)cn12.
What is the InChIKey of [8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate?
The InChIKey is YQAKRGVNRDIQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O7/c1-4-10-35(43)46-26-47-39-33(24-28-15-19-30(20-16-28)48-36(44)11-5-2)41-38-32(23-27-13-8-7-9-14-27)40-34(25-42(38)39)29-17-21-31(22-18-29)49-37(45)12-6-3/h7-9,13-22,25H,4-6,10-12,23-24,26H2,1-3H3.
What are the key properties of [8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate?
[8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate has a molecular weight of 663.77 g/mol, XLogP of 7.67, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8-benzyl-6-(4-butanoyloxyphenyl)-2-[(4-butanoyloxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl butanoate is sourced from PubChem (CID 10305148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).