benzyl N-[6-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-azaspiro[2.5]octan-2-yl]carbamate

C26H25ClN6O2 — CID 134367970

IUPACbenzyl N-[6-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-azaspiro[2.5]octan-2-yl]carbamate
SMILESO=C(NC1CC12CCN(c1cnc3c(-c4ccccc4Cl)[nH]nc3n1)CC2)OCc1ccccc1
InChIInChI=1S/C26H25ClN6O2/c27-19-9-5-4-8-18(19)22-23-24(32-31-22)30-21(15-28-23)33-12-10-26(11-13-33)14-20(26)29-25(34)35-16-17-6-2-1-3-7-17/h1-9,15,20H,10-14,16H2,(H,29,34)(H,30,31,32)
InChIKeyAXCVOYIITJMBEO-UHFFFAOYSA-N
MW488.98 g/mol
LogP4.96
Rot. Bonds5

About benzyl N-[6-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-azaspiro[2.5]octan-2-yl]carbamate

benzyl N-[6-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-azaspiro[2.5]octan-2-yl]carbamate (PubChem CID 134367970) has the molecular formula C26H25ClN6O2 and a molecular weight of 488.98 g/mol. Its IUPAC name is benzyl N-[6-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-azaspiro[2.5]octan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-azaspiro[2.5]octan-2-yl]carbamate
PubChem CID134367970
Molecular FormulaC26H25ClN6O2
Molecular Weight488.98 g/mol
Exact Mass488.17
IUPAC Namebenzyl N-[6-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-azaspiro[2.5]octan-2-yl]carbamate
SMILESO=C(NC1CC12CCN(c1cnc3c(-c4ccccc4Cl)[nH]nc3n1)CC2)OCc1ccccc1
InChIInChI=1S/C26H25ClN6O2/c27-19-9-5-4-8-18(19)22-23-24(32-31-22)30-21(15-28-23)33-12-10-26(11-13-33)14-20(26)29-25(34)35-16-17-6-2-1-3-7-17/h1-9,15,20H,10-14,16H2,(H,29,34)(H,30,31,32)
InChIKeyAXCVOYIITJMBEO-UHFFFAOYSA-N
XLogP4.96
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-azaspiro[2.5]octan-2-yl]carbamate?
The IUPAC name of benzyl N-[6-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-azaspiro[2.5]octan-2-yl]carbamate (CID 134367970) is benzyl N-[6-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-azaspiro[2.5]octan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[6-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-azaspiro[2.5]octan-2-yl]carbamate?
The canonical SMILES for benzyl N-[6-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-azaspiro[2.5]octan-2-yl]carbamate is O=C(NC1CC12CCN(c1cnc3c(-c4ccccc4Cl)[nH]nc3n1)CC2)OCc1ccccc1.
What is the InChIKey of benzyl N-[6-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-azaspiro[2.5]octan-2-yl]carbamate?
The InChIKey is AXCVOYIITJMBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O2/c27-19-9-5-4-8-18(19)22-23-24(32-31-22)30-21(15-28-23)33-12-10-26(11-13-33)14-20(26)29-25(34)35-16-17-6-2-1-3-7-17/h1-9,15,20H,10-14,16H2,(H,29,34)(H,30,31,32).
What are the key properties of benzyl N-[6-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-azaspiro[2.5]octan-2-yl]carbamate?
benzyl N-[6-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-azaspiro[2.5]octan-2-yl]carbamate has a molecular weight of 488.98 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-azaspiro[2.5]octan-2-yl]carbamate is sourced from PubChem (CID 134367970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).