3-(benzimidazol-1-ylmethyl)-8-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-oxa-8-azaspiro[4.5]decan-1-one

C22H22N6O2 — CID 176504637

IUPAC3-(benzimidazol-1-ylmethyl)-8-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C1OC(Cn2cnc3ccccc32)CC12CCN(c1ccnc3[nH]ncc13)CC2
InChIInChI=1S/C22H22N6O2/c29-21-22(11-15(30-21)13-28-14-24-17-3-1-2-4-19(17)28)6-9-27(10-7-22)18-5-8-23-20-16(18)12-25-26-20/h1-5,8,12,14-15H,6-7,9-11,13H2,(H,23,25,26)
InChIKeyMGFKLAZQMVVFEY-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.91
Rot. Bonds3

About 3-(benzimidazol-1-ylmethyl)-8-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-oxa-8-azaspiro[4.5]decan-1-one

3-(benzimidazol-1-ylmethyl)-8-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 176504637) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-(benzimidazol-1-ylmethyl)-8-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-(benzimidazol-1-ylmethyl)-8-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID176504637
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name3-(benzimidazol-1-ylmethyl)-8-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C1OC(Cn2cnc3ccccc32)CC12CCN(c1ccnc3[nH]ncc13)CC2
InChIInChI=1S/C22H22N6O2/c29-21-22(11-15(30-21)13-28-14-24-17-3-1-2-4-19(17)28)6-9-27(10-7-22)18-5-8-23-20-16(18)12-25-26-20/h1-5,8,12,14-15H,6-7,9-11,13H2,(H,23,25,26)
InChIKeyMGFKLAZQMVVFEY-UHFFFAOYSA-N
XLogP2.91
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-ylmethyl)-8-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-(benzimidazol-1-ylmethyl)-8-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-oxa-8-azaspiro[4.5]decan-1-one (CID 176504637) is 3-(benzimidazol-1-ylmethyl)-8-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-(benzimidazol-1-ylmethyl)-8-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-(benzimidazol-1-ylmethyl)-8-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-oxa-8-azaspiro[4.5]decan-1-one is O=C1OC(Cn2cnc3ccccc32)CC12CCN(c1ccnc3[nH]ncc13)CC2.
What is the InChIKey of 3-(benzimidazol-1-ylmethyl)-8-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is MGFKLAZQMVVFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c29-21-22(11-15(30-21)13-28-14-24-17-3-1-2-4-19(17)28)6-9-27(10-7-22)18-5-8-23-20-16(18)12-25-26-20/h1-5,8,12,14-15H,6-7,9-11,13H2,(H,23,25,26).
What are the key properties of 3-(benzimidazol-1-ylmethyl)-8-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-oxa-8-azaspiro[4.5]decan-1-one?
3-(benzimidazol-1-ylmethyl)-8-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 402.46 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-ylmethyl)-8-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 176504637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).