tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-6-oxo-1-(2-oxo-1-phenylethyl)-2H-purin-8-yl]piperazine-1-carboxylate

C31H35ClN6O6 — CID 162157083

IUPACtert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-6-oxo-1-(2-oxo-1-phenylethyl)-2H-purin-8-yl]piperazine-1-carboxylate
SMILESCOC(=O)CN1CN(C(C=O)c2ccccc2)C(=O)c2c1nc(N1CCN(C(=O)OC(C)(C)C)CC1)n2-c1ccccc1Cl
InChIInChI=1S/C31H35ClN6O6/c1-31(2,3)44-30(42)35-16-14-34(15-17-35)29-33-27-26(38(29)23-13-9-8-12-22(23)32)28(41)37(20-36(27)18-25(40)43-4)24(19-39)21-10-6-5-7-11-21/h5-13,19,24H,14-18,20H2,1-4H3
InChIKeyZLYWSZULGVSBPK-UHFFFAOYSA-N
MW623.11 g/mol
LogP3.92
Rot. Bonds7

About tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-6-oxo-1-(2-oxo-1-phenylethyl)-2H-purin-8-yl]piperazine-1-carboxylate

tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-6-oxo-1-(2-oxo-1-phenylethyl)-2H-purin-8-yl]piperazine-1-carboxylate (PubChem CID 162157083) has the molecular formula C31H35ClN6O6 and a molecular weight of 623.11 g/mol. Its IUPAC name is tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-6-oxo-1-(2-oxo-1-phenylethyl)-2H-purin-8-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-6-oxo-1-(2-oxo-1-phenylethyl)-2H-purin-8-yl]piperazine-1-carboxylate
PubChem CID162157083
Molecular FormulaC31H35ClN6O6
Molecular Weight623.11 g/mol
Exact Mass622.23
IUPAC Nametert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-6-oxo-1-(2-oxo-1-phenylethyl)-2H-purin-8-yl]piperazine-1-carboxylate
SMILESCOC(=O)CN1CN(C(C=O)c2ccccc2)C(=O)c2c1nc(N1CCN(C(=O)OC(C)(C)C)CC1)n2-c1ccccc1Cl
InChIInChI=1S/C31H35ClN6O6/c1-31(2,3)44-30(42)35-16-14-34(15-17-35)29-33-27-26(38(29)23-13-9-8-12-22(23)32)28(41)37(20-36(27)18-25(40)43-4)24(19-39)21-10-6-5-7-11-21/h5-13,19,24H,14-18,20H2,1-4H3
InChIKeyZLYWSZULGVSBPK-UHFFFAOYSA-N
XLogP3.92
TPSA117.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.11
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-6-oxo-1-(2-oxo-1-phenylethyl)-2H-purin-8-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid
CID 22029776
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2-(2-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-6-oxo-1-(2-oxo-1-phenylethyl)-2H-purin-8-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-6-oxo-1-(2-oxo-1-phenylethyl)-2H-purin-8-yl]piperazine-1-carboxylate (CID 162157083) is tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-6-oxo-1-(2-oxo-1-phenylethyl)-2H-purin-8-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-6-oxo-1-(2-oxo-1-phenylethyl)-2H-purin-8-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-6-oxo-1-(2-oxo-1-phenylethyl)-2H-purin-8-yl]piperazine-1-carboxylate is COC(=O)CN1CN(C(C=O)c2ccccc2)C(=O)c2c1nc(N1CCN(C(=O)OC(C)(C)C)CC1)n2-c1ccccc1Cl.
What is the InChIKey of tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-6-oxo-1-(2-oxo-1-phenylethyl)-2H-purin-8-yl]piperazine-1-carboxylate?
The InChIKey is ZLYWSZULGVSBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O6/c1-31(2,3)44-30(42)35-16-14-34(15-17-35)29-33-27-26(38(29)23-13-9-8-12-22(23)32)28(41)37(20-36(27)18-25(40)43-4)24(19-39)21-10-6-5-7-11-21/h5-13,19,24H,14-18,20H2,1-4H3.
What are the key properties of tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-6-oxo-1-(2-oxo-1-phenylethyl)-2H-purin-8-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-6-oxo-1-(2-oxo-1-phenylethyl)-2H-purin-8-yl]piperazine-1-carboxylate has a molecular weight of 623.11 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(2-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-6-oxo-1-(2-oxo-1-phenylethyl)-2H-purin-8-yl]piperazine-1-carboxylate is sourced from PubChem (CID 162157083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).