benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate

C32H36N6O4 — CID 142484710

IUPACbenzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
SMILESCC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(C(=O)c4ccccc4)nn(C4CCCCO4)c3n2)CC1
InChIInChI=1S/C32H36N6O4/c1-32(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/h2-7,10-13,20,26H,8-9,14-19,21-22H2,1H3,(H,34,40)
InChIKeyWZQGQSGKRGYMPJ-UHFFFAOYSA-N
MW568.68 g/mol
LogP5.29
Rot. Bonds8

About benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate

benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (PubChem CID 142484710) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
PubChem CID142484710
Molecular FormulaC32H36N6O4
Molecular Weight568.68 g/mol
Exact Mass568.28
IUPAC Namebenzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
SMILESCC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(C(=O)c4ccccc4)nn(C4CCCCO4)c3n2)CC1
InChIInChI=1S/C32H36N6O4/c1-32(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/h2-7,10-13,20,26H,8-9,14-19,21-22H2,1H3,(H,34,40)
InChIKeyWZQGQSGKRGYMPJ-UHFFFAOYSA-N
XLogP5.29
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (CID 142484710) is benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate is CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(C(=O)c4ccccc4)nn(C4CCCCO4)c3n2)CC1.
What is the InChIKey of benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The InChIKey is WZQGQSGKRGYMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-32(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/h2-7,10-13,20,26H,8-9,14-19,21-22H2,1H3,(H,34,40).
What are the key properties of benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate has a molecular weight of 568.68 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 142484710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).