1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;ethane

C26H36Cl2N6 — CID 142303135

IUPAC1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;ethane
SMILESCC.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4)C(C)C3)cnc12
InChIInChI=1S/C24H30Cl2N6.C2H6/c1-15-14-31(11-8-21(15)30-9-4-5-10-30)22-13-27-23-16(2)29-32(24(23)28-22)17(3)19-7-6-18(25)12-20(19)26;1-2/h6-7,12-13,15,17,21H,4-5,8-11,14H2,1-3H3;1-2H3/t15?,17-,21?;/m1./s1
InChIKeyXMENOVQAHKILMZ-BKPMOYBJSA-N
MW503.52 g/mol
LogP6.39
Rot. Bonds4

About 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;ethane

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;ethane (PubChem CID 142303135) has the molecular formula C26H36Cl2N6 and a molecular weight of 503.52 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;ethane.

Molecular Properties

Compound Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;ethane
PubChem CID142303135
Molecular FormulaC26H36Cl2N6
Molecular Weight503.52 g/mol
Exact Mass502.24
IUPAC Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;ethane
SMILESCC.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4)C(C)C3)cnc12
InChIInChI=1S/C24H30Cl2N6.C2H6/c1-15-14-31(11-8-21(15)30-9-4-5-10-30)22-13-27-23-16(2)29-32(24(23)28-22)17(3)19-7-6-18(25)12-20(19)26;1-2/h6-7,12-13,15,17,21H,4-5,8-11,14H2,1-3H3;1-2H3/t15?,17-,21?;/m1./s1
InChIKeyXMENOVQAHKILMZ-BKPMOYBJSA-N
XLogP6.39
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;ethane?
The IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;ethane (CID 142303135) is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;ethane.
What is the SMILES notation for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;ethane?
The canonical SMILES for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;ethane is CC.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4)C(C)C3)cnc12.
What is the InChIKey of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;ethane?
The InChIKey is XMENOVQAHKILMZ-BKPMOYBJSA-N. The full InChI is InChI=1S/C24H30Cl2N6.C2H6/c1-15-14-31(11-8-21(15)30-9-4-5-10-30)22-13-27-23-16(2)29-32(24(23)28-22)17(3)19-7-6-18(25)12-20(19)26;1-2/h6-7,12-13,15,17,21H,4-5,8-11,14H2,1-3H3;1-2H3/t15?,17-,21?;/m1./s1.
What are the key properties of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;ethane?
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;ethane has a molecular weight of 503.52 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;ethane is sourced from PubChem (CID 142303135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).