ethyl 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]purin-6-yl]indazole-3-carboxylate

C31H34N8O5 — CID 155102901

IUPACethyl 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]purin-6-yl]indazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C31H34N8O5/c1-5-43-29(42)25-22-8-6-7-9-23(22)39(35-25)28-26-27(38(19-32-26)18-24(41)44-31(2,3)4)33-30(34-28)37-16-14-36(15-17-37)20-10-12-21(40)13-11-20/h6-13,19,40H,5,14-18H2,1-4H3
InChIKeyCVQXZAJZEUMUSZ-UHFFFAOYSA-N
MW598.66 g/mol
LogP3.72
Rot. Bonds7

About ethyl 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]purin-6-yl]indazole-3-carboxylate

ethyl 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]purin-6-yl]indazole-3-carboxylate (PubChem CID 155102901) has the molecular formula C31H34N8O5 and a molecular weight of 598.66 g/mol. Its IUPAC name is ethyl 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]purin-6-yl]indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]purin-6-yl]indazole-3-carboxylate
PubChem CID155102901
Molecular FormulaC31H34N8O5
Molecular Weight598.66 g/mol
Exact Mass598.27
IUPAC Nameethyl 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]purin-6-yl]indazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C31H34N8O5/c1-5-43-29(42)25-22-8-6-7-9-23(22)39(35-25)28-26-27(38(19-32-26)18-24(41)44-31(2,3)4)33-30(34-28)37-16-14-36(15-17-37)20-10-12-21(40)13-11-20/h6-13,19,40H,5,14-18H2,1-4H3
InChIKeyCVQXZAJZEUMUSZ-UHFFFAOYSA-N
XLogP3.72
TPSA140.73 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]purin-6-yl]indazole-3-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]purin-6-yl]indazole-3-carboxylate (CID 155102901) is ethyl 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]purin-6-yl]indazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]purin-6-yl]indazole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]purin-6-yl]indazole-3-carboxylate is CCOC(=O)c1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of ethyl 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]purin-6-yl]indazole-3-carboxylate?
The InChIKey is CVQXZAJZEUMUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O5/c1-5-43-29(42)25-22-8-6-7-9-23(22)39(35-25)28-26-27(38(19-32-26)18-24(41)44-31(2,3)4)33-30(34-28)37-16-14-36(15-17-37)20-10-12-21(40)13-11-20/h6-13,19,40H,5,14-18H2,1-4H3.
What are the key properties of ethyl 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]purin-6-yl]indazole-3-carboxylate?
ethyl 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]purin-6-yl]indazole-3-carboxylate has a molecular weight of 598.66 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]purin-6-yl]indazole-3-carboxylate is sourced from PubChem (CID 155102901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).