1-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroindole-5-carboxylic acid

C31H41N7O5 — CID 135388487

IUPAC1-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroindole-5-carboxylic acid
SMILESCC1(CNC(=O)OC(C)(C)C)CCN(c2cnc3c(N4CCc5cc(C(=O)O)ccc54)nn(C4CCCCO4)c3n2)CC1
InChIInChI=1S/C31H41N7O5/c1-30(2,3)43-29(41)33-19-31(4)11-14-36(15-12-31)23-18-32-25-26(34-23)38(24-7-5-6-16-42-24)35-27(25)37-13-10-20-17-21(28(39)40)8-9-22(20)37/h8-9,17-18,24H,5-7,10-16,19H2,1-4H3,(H,33,41)(H,39,40)
InChIKeyJFNAFACKMUBJIZ-UHFFFAOYSA-N
MW591.71 g/mol
LogP5.05
Rot. Bonds6

About 1-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroindole-5-carboxylic acid

1-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroindole-5-carboxylic acid (PubChem CID 135388487) has the molecular formula C31H41N7O5 and a molecular weight of 591.71 g/mol. Its IUPAC name is 1-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroindole-5-carboxylic acid
PubChem CID135388487
Molecular FormulaC31H41N7O5
Molecular Weight591.71 g/mol
Exact Mass591.32
IUPAC Name1-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroindole-5-carboxylic acid
SMILESCC1(CNC(=O)OC(C)(C)C)CCN(c2cnc3c(N4CCc5cc(C(=O)O)ccc54)nn(C4CCCCO4)c3n2)CC1
InChIInChI=1S/C31H41N7O5/c1-30(2,3)43-29(41)33-19-31(4)11-14-36(15-12-31)23-18-32-25-26(34-23)38(24-7-5-6-16-42-24)35-27(25)37-13-10-20-17-21(28(39)40)8-9-22(20)37/h8-9,17-18,24H,5-7,10-16,19H2,1-4H3,(H,33,41)(H,39,40)
InChIKeyJFNAFACKMUBJIZ-UHFFFAOYSA-N
XLogP5.05
TPSA134.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroindole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroindole-5-carboxylic acid?
The IUPAC name of 1-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroindole-5-carboxylic acid (CID 135388487) is 1-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroindole-5-carboxylic acid.
What is the SMILES notation for 1-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroindole-5-carboxylic acid?
The canonical SMILES for 1-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroindole-5-carboxylic acid is CC1(CNC(=O)OC(C)(C)C)CCN(c2cnc3c(N4CCc5cc(C(=O)O)ccc54)nn(C4CCCCO4)c3n2)CC1.
What is the InChIKey of 1-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroindole-5-carboxylic acid?
The InChIKey is JFNAFACKMUBJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O5/c1-30(2,3)43-29(41)33-19-31(4)11-14-36(15-12-31)23-18-32-25-26(34-23)38(24-7-5-6-16-42-24)35-27(25)37-13-10-20-17-21(28(39)40)8-9-22(20)37/h8-9,17-18,24H,5-7,10-16,19H2,1-4H3,(H,33,41)(H,39,40).
What are the key properties of 1-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroindole-5-carboxylic acid?
1-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroindole-5-carboxylic acid has a molecular weight of 591.71 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroindole-5-carboxylic acid is sourced from PubChem (CID 135388487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).