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

C26H32Cl2N6O2 — CID 134325123

IUPACethyl 1-[(2,4-dichlorophenyl)methyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCCC4)C(C)C3)cnc12
InChIInChI=1S/C26H32Cl2N6O2/c1-3-36-26(35)24-23-25(34(31-24)16-18-7-8-19(27)13-20(18)28)30-22(14-29-23)33-12-9-21(17(2)15-33)32-10-5-4-6-11-32/h7-8,13-14,17,21H,3-6,9-12,15-16H2,1-2H3
InChIKeyRBKGYYLMHAGXKN-UHFFFAOYSA-N
MW531.49 g/mol
LogP5.06
Rot. Bonds6

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

ethyl 1-[(2,4-dichlorophenyl)methyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate (PubChem CID 134325123) has the molecular formula C26H32Cl2N6O2 and a molecular weight of 531.49 g/mol. Its IUPAC name is ethyl 1-[(2,4-dichlorophenyl)methyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,4-dichlorophenyl)methyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate
PubChem CID134325123
Molecular FormulaC26H32Cl2N6O2
Molecular Weight531.49 g/mol
Exact Mass530.20
IUPAC Nameethyl 1-[(2,4-dichlorophenyl)methyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCCC4)C(C)C3)cnc12
InChIInChI=1S/C26H32Cl2N6O2/c1-3-36-26(35)24-23-25(34(31-24)16-18-7-8-19(27)13-20(18)28)30-22(14-29-23)33-12-9-21(17(2)15-33)32-10-5-4-6-11-32/h7-8,13-14,17,21H,3-6,9-12,15-16H2,1-2H3
InChIKeyRBKGYYLMHAGXKN-UHFFFAOYSA-N
XLogP5.06
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,4-dichlorophenyl)methyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate?
The IUPAC name of ethyl 1-[(2,4-dichlorophenyl)methyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate (CID 134325123) is ethyl 1-[(2,4-dichlorophenyl)methyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2,4-dichlorophenyl)methyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate?
The canonical SMILES for ethyl 1-[(2,4-dichlorophenyl)methyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate is CCOC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCCC4)C(C)C3)cnc12.
What is the InChIKey of ethyl 1-[(2,4-dichlorophenyl)methyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate?
The InChIKey is RBKGYYLMHAGXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N6O2/c1-3-36-26(35)24-23-25(34(31-24)16-18-7-8-19(27)13-20(18)28)30-22(14-29-23)33-12-9-21(17(2)15-33)32-10-5-4-6-11-32/h7-8,13-14,17,21H,3-6,9-12,15-16H2,1-2H3.
What are the key properties of ethyl 1-[(2,4-dichlorophenyl)methyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate?
ethyl 1-[(2,4-dichlorophenyl)methyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate has a molecular weight of 531.49 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2,4-dichlorophenyl)methyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine-3-carboxylate is sourced from PubChem (CID 134325123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).