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

C29H30N8O5 — CID 155103031

IUPACethyl 1-[9-(2-ethoxy-2-oxoethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylate
SMILESCCOC(=O)Cn1cnc2c(-n3nc(C(=O)OCC)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C29H30N8O5/c1-3-41-23(39)17-36-18-30-25-26(36)31-29(35-15-13-34(14-16-35)19-9-11-20(38)12-10-19)32-27(25)37-22-8-6-5-7-21(22)24(33-37)28(40)42-4-2/h5-12,18,38H,3-4,13-17H2,1-2H3
InChIKeyZYODUDLTADJPHP-UHFFFAOYSA-N
MW570.61 g/mol
LogP2.94
Rot. Bonds8

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

ethyl 1-[9-(2-ethoxy-2-oxoethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylate (PubChem CID 155103031) has the molecular formula C29H30N8O5 and a molecular weight of 570.61 g/mol. Its IUPAC name is ethyl 1-[9-(2-ethoxy-2-oxoethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[9-(2-ethoxy-2-oxoethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylate
PubChem CID155103031
Molecular FormulaC29H30N8O5
Molecular Weight570.61 g/mol
Exact Mass570.23
IUPAC Nameethyl 1-[9-(2-ethoxy-2-oxoethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylate
SMILESCCOC(=O)Cn1cnc2c(-n3nc(C(=O)OCC)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C29H30N8O5/c1-3-41-23(39)17-36-18-30-25-26(36)31-29(35-15-13-34(14-16-35)19-9-11-20(38)12-10-19)32-27(25)37-22-8-6-5-7-21(22)24(33-37)28(40)42-4-2/h5-12,18,38H,3-4,13-17H2,1-2H3
InChIKeyZYODUDLTADJPHP-UHFFFAOYSA-N
XLogP2.94
TPSA140.73 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[9-(2-ethoxy-2-oxoethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylate?
The IUPAC name of ethyl 1-[9-(2-ethoxy-2-oxoethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylate (CID 155103031) is ethyl 1-[9-(2-ethoxy-2-oxoethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[9-(2-ethoxy-2-oxoethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylate?
The canonical SMILES for ethyl 1-[9-(2-ethoxy-2-oxoethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylate is CCOC(=O)Cn1cnc2c(-n3nc(C(=O)OCC)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of ethyl 1-[9-(2-ethoxy-2-oxoethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylate?
The InChIKey is ZYODUDLTADJPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O5/c1-3-41-23(39)17-36-18-30-25-26(36)31-29(35-15-13-34(14-16-35)19-9-11-20(38)12-10-19)32-27(25)37-22-8-6-5-7-21(22)24(33-37)28(40)42-4-2/h5-12,18,38H,3-4,13-17H2,1-2H3.
What are the key properties of ethyl 1-[9-(2-ethoxy-2-oxoethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylate?
ethyl 1-[9-(2-ethoxy-2-oxoethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylate has a molecular weight of 570.61 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[9-(2-ethoxy-2-oxoethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylate is sourced from PubChem (CID 155103031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).