[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid

C25H30N6O4 — CID 146592501

IUPAC[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
SMILESCC1(CNC(=O)O)CCN(c2cnc3c(C(=O)c4ccccc4)nn(C4CCCCO4)c3n2)CC1
InChIInChI=1S/C25H30N6O4/c1-25(16-27-24(33)34)10-12-30(13-11-25)18-15-26-21-20(22(32)17-7-3-2-4-8-17)29-31(23(21)28-18)19-9-5-6-14-35-19/h2-4,7-8,15,19,27H,5-6,9-14,16H2,1H3,(H,33,34)
InChIKeyCZPPEPHHQLNDCV-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.63
Rot. Bonds6

About [1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid

[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid (PubChem CID 146592501) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is [1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
PubChem CID146592501
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
SMILESCC1(CNC(=O)O)CCN(c2cnc3c(C(=O)c4ccccc4)nn(C4CCCCO4)c3n2)CC1
InChIInChI=1S/C25H30N6O4/c1-25(16-27-24(33)34)10-12-30(13-11-25)18-15-26-21-20(22(32)17-7-3-2-4-8-17)29-31(23(21)28-18)19-9-5-6-14-35-19/h2-4,7-8,15,19,27H,5-6,9-14,16H2,1H3,(H,33,34)
InChIKeyCZPPEPHHQLNDCV-UHFFFAOYSA-N
XLogP3.63
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methylcarbamic acid
CID 135387857
benzyl N-[[1-[3-(2-methoxyphenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 142311684
tert-butyl N-[[1-[3-(6-carbamoyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 134473832
tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine
CID 159131818
[3-[3-(4-chloro-2-methylindazol-5-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid
CID 170430805
[3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid
CID 170430644
[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid
CID 170430714
[(1S)-7-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamic acid
CID 139512149
[1-[(1S)-1'-[3-(6-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid
CID 175088426
[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid
CID 170430634
amino-[1-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]-oxidosulfanium
CID 175921132
benzyl N-[[(1S,6R,7S)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate
CID 164860807

Frequently Asked Questions

What is the IUPAC name of [1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid (CID 146592501) is [1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid is CC1(CNC(=O)O)CCN(c2cnc3c(C(=O)c4ccccc4)nn(C4CCCCO4)c3n2)CC1.
What is the InChIKey of [1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
The InChIKey is CZPPEPHHQLNDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-25(16-27-24(33)34)10-12-30(13-11-25)18-15-26-21-20(22(32)17-7-3-2-4-8-17)29-31(23(21)28-18)19-9-5-6-14-35-19/h2-4,7-8,15,19,27H,5-6,9-14,16H2,1H3,(H,33,34).
What are the key properties of [1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid has a molecular weight of 478.55 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 146592501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).