ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate

C27H34Cl2N6O2 — CID 134325134

IUPACethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCCC4)C(C)C3)cnc12
InChIInChI=1S/C27H34Cl2N6O2/c1-4-37-27(36)25-24-26(35(32-25)18(3)20-9-8-19(28)14-21(20)29)31-23(15-30-24)34-13-10-22(17(2)16-34)33-11-6-5-7-12-33/h8-9,14-15,17-18,22H,4-7,10-13,16H2,1-3H3
InChIKeyIZEDDTAAVUDXPM-UHFFFAOYSA-N
MW545.52 g/mol
LogP5.62
Rot. Bonds6

About ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate

ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate (PubChem CID 134325134) has the molecular formula C27H34Cl2N6O2 and a molecular weight of 545.52 g/mol. Its IUPAC name is ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate
PubChem CID134325134
Molecular FormulaC27H34Cl2N6O2
Molecular Weight545.52 g/mol
Exact Mass544.21
IUPAC Nameethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCCC4)C(C)C3)cnc12
InChIInChI=1S/C27H34Cl2N6O2/c1-4-37-27(36)25-24-26(35(32-25)18(3)20-9-8-19(28)14-21(20)29)31-23(15-30-24)34-13-10-22(17(2)16-34)33-11-6-5-7-12-33/h8-9,14-15,17-18,22H,4-7,10-13,16H2,1-3H3
InChIKeyIZEDDTAAVUDXPM-UHFFFAOYSA-N
XLogP5.62
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.52
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate (CID 134325134) is ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate is CCOC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCCC4)C(C)C3)cnc12.
What is the InChIKey of ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate?
The InChIKey is IZEDDTAAVUDXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N6O2/c1-4-37-27(36)25-24-26(35(32-25)18(3)20-9-8-19(28)14-21(20)29)31-23(15-30-24)34-13-10-22(17(2)16-34)33-11-6-5-7-12-33/h8-9,14-15,17-18,22H,4-7,10-13,16H2,1-3H3.
What are the key properties of ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate?
ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate has a molecular weight of 545.52 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate is sourced from PubChem (CID 134325134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).