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]-3,4-dihydro-2H-quinoline-6-carboxylic acid

C32H43N7O5 — CID 135387854

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]-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCC1(CNC(=O)OC(C)(C)C)CCN(c2cnc3c(N4CCCc5cc(C(=O)O)ccc54)nn(C4CCCCO4)c3n2)CC1
InChIInChI=1S/C32H43N7O5/c1-31(2,3)44-30(42)34-20-32(4)12-15-37(16-13-32)24-19-33-26-27(35-24)39(25-9-5-6-17-43-25)36-28(26)38-14-7-8-21-18-22(29(40)41)10-11-23(21)38/h10-11,18-19,25H,5-9,12-17,20H2,1-4H3,(H,34,42)(H,40,41)
InChIKeyAWZHUBHRWISRBD-UHFFFAOYSA-N
MW605.74 g/mol
LogP5.44
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]-3,4-dihydro-2H-quinoline-6-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]-3,4-dihydro-2H-quinoline-6-carboxylic acid (PubChem CID 135387854) has the molecular formula C32H43N7O5 and a molecular weight of 605.74 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]-3,4-dihydro-2H-quinoline-6-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]-3,4-dihydro-2H-quinoline-6-carboxylic acid
PubChem CID135387854
Molecular FormulaC32H43N7O5
Molecular Weight605.74 g/mol
Exact Mass605.33
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]-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCC1(CNC(=O)OC(C)(C)C)CCN(c2cnc3c(N4CCCc5cc(C(=O)O)ccc54)nn(C4CCCCO4)c3n2)CC1
InChIInChI=1S/C32H43N7O5/c1-31(2,3)44-30(42)34-20-32(4)12-15-37(16-13-32)24-19-33-26-27(35-24)39(25-9-5-6-17-43-25)36-28(26)38-14-7-8-21-18-22(29(40)41)10-11-23(21)38/h10-11,18-19,25H,5-9,12-17,20H2,1-4H3,(H,34,42)(H,40,41)
InChIKeyAWZHUBHRWISRBD-UHFFFAOYSA-N
XLogP5.44
TPSA134.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 55.44
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]-3,4-dihydro-2H-quinoline-6-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]-3,4-dihydro-2H-quinoline-6-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]-3,4-dihydro-2H-quinoline-6-carboxylic acid (CID 135387854) 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]-3,4-dihydro-2H-quinoline-6-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]-3,4-dihydro-2H-quinoline-6-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]-3,4-dihydro-2H-quinoline-6-carboxylic acid is CC1(CNC(=O)OC(C)(C)C)CCN(c2cnc3c(N4CCCc5cc(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]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The InChIKey is AWZHUBHRWISRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O5/c1-31(2,3)44-30(42)34-20-32(4)12-15-37(16-13-32)24-19-33-26-27(35-24)39(25-9-5-6-17-43-25)36-28(26)38-14-7-8-21-18-22(29(40)41)10-11-23(21)38/h10-11,18-19,25H,5-9,12-17,20H2,1-4H3,(H,34,42)(H,40,41).
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]-3,4-dihydro-2H-quinoline-6-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]-3,4-dihydro-2H-quinoline-6-carboxylic acid has a molecular weight of 605.74 g/mol, XLogP of 5.44, 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]-3,4-dihydro-2H-quinoline-6-carboxylic acid is sourced from PubChem (CID 135387854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).