[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-phenylmethanone;benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate

C84H96N18O8 — CID 158059483

IUPAC[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-phenylmethanone;benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate
SMILESC=C(c1ccccc1)c1nn(C2CCCCO2)c2nc(N3CCC(C)(CNC(=O)OCc4ccccc4)CC3)cnc12.CC1(CN)CCN(c2cnc3c(C(=O)c4ccccc4)[nH]nc3n2)CC1.CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(C(=O)c4ccccc4)nn(C4CCCCO4)c3n2)CC1
InChIInChI=1S/C33H38N6O3.C32H36N6O4.C19H22N6O/c1-24(26-13-7-4-8-14-26)29-30-31(39(37-29)28-15-9-10-20-41-28)36-27(21-34-30)38-18-16-33(2,17-19-38)23-35-32(40)42-22-25-11-5-3-6-12-25;1-32(22-34-31(40)42-21-23-10-4-2-5-11-23)15-17-37(18-16-32)25-20-33-28-27(29(39)24-12-6-3-7-13-24)36-38(30(28)35-25)26-14-8-9-19-41-26;1-19(12-20)7-9-25(10-8-19)14-11-21-16-15(23-24-18(16)22-14)17(26)13-5-3-2-4-6-13/h3-8,11-14,21,28H,1,9-10,15-20,22-23H2,2H3,(H,35,40);2-7,10-13,20,26H,8-9,14-19,21-22H2,1H3,(H,34,40);2-6,11H,7-10,12,20H2,1H3,(H,22,23,24)
InChIKeyFKMCDWIUDCEFKX-UHFFFAOYSA-N
MW1485.81 g/mol
LogP13.56
Rot. Bonds20

About [6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-phenylmethanone;benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate

[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-phenylmethanone;benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate (PubChem CID 158059483) has the molecular formula C84H96N18O8 and a molecular weight of 1485.81 g/mol. Its IUPAC name is [6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-phenylmethanone;benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Name[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-phenylmethanone;benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate
PubChem CID158059483
Molecular FormulaC84H96N18O8
Molecular Weight1485.81 g/mol
Exact Mass1484.77
IUPAC Name[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-phenylmethanone;benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate
SMILESC=C(c1ccccc1)c1nn(C2CCCCO2)c2nc(N3CCC(C)(CNC(=O)OCc4ccccc4)CC3)cnc12.CC1(CN)CCN(c2cnc3c(C(=O)c4ccccc4)[nH]nc3n2)CC1.CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(C(=O)c4ccccc4)nn(C4CCCCO4)c3n2)CC1
InChIInChI=1S/C33H38N6O3.C32H36N6O4.C19H22N6O/c1-24(26-13-7-4-8-14-26)29-30-31(39(37-29)28-15-9-10-20-41-28)36-27(21-34-30)38-18-16-33(2,17-19-38)23-35-32(40)42-22-25-11-5-3-6-12-25;1-32(22-34-31(40)42-21-23-10-4-2-5-11-23)15-17-37(18-16-32)25-20-33-28-27(29(39)24-12-6-3-7-13-24)36-38(30(28)35-25)26-14-8-9-19-41-26;1-19(12-20)7-9-25(10-8-19)14-11-21-16-15(23-24-18(16)22-14)17(26)13-5-3-2-4-6-13/h3-8,11-14,21,28H,1,9-10,15-20,22-23H2,2H3,(H,35,40);2-7,10-13,20,26H,8-9,14-19,21-22H2,1H3,(H,34,40);2-6,11H,7-10,12,20H2,1H3,(H,22,23,24)
InChIKeyFKMCDWIUDCEFKX-UHFFFAOYSA-N
XLogP13.56
TPSA306.66 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001485.81
LogP ≤ 513.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Analyze [6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-phenylmethanone;benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-phenylmethanone;benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of [6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-phenylmethanone;benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate (CID 158059483) is [6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-phenylmethanone;benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for [6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-phenylmethanone;benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for [6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-phenylmethanone;benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate is C=C(c1ccccc1)c1nn(C2CCCCO2)c2nc(N3CCC(C)(CNC(=O)OCc4ccccc4)CC3)cnc12.CC1(CN)CCN(c2cnc3c(C(=O)c4ccccc4)[nH]nc3n2)CC1.CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(C(=O)c4ccccc4)nn(C4CCCCO4)c3n2)CC1.
What is the InChIKey of [6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-phenylmethanone;benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate?
The InChIKey is FKMCDWIUDCEFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O3.C32H36N6O4.C19H22N6O/c1-24(26-13-7-4-8-14-26)29-30-31(39(37-29)28-15-9-10-20-41-28)36-27(21-34-30)38-18-16-33(2,17-19-38)23-35-32(40)42-22-25-11-5-3-6-12-25;1-32(22-34-31(40)42-21-23-10-4-2-5-11-23)15-17-37(18-16-32)25-20-33-28-27(29(39)24-12-6-3-7-13-24)36-38(30(28)35-25)26-14-8-9-19-41-26;1-19(12-20)7-9-25(10-8-19)14-11-21-16-15(23-24-18(16)22-14)17(26)13-5-3-2-4-6-13/h3-8,11-14,21,28H,1,9-10,15-20,22-23H2,2H3,(H,35,40);2-7,10-13,20,26H,8-9,14-19,21-22H2,1H3,(H,34,40);2-6,11H,7-10,12,20H2,1H3,(H,22,23,24).
What are the key properties of [6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-phenylmethanone;benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate?
[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-phenylmethanone;benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate has a molecular weight of 1485.81 g/mol, XLogP of 13.56, 20 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-phenylmethanone;benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 158059483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).