(1-benzylpyrazolo[5,4-b]pyridin-3-yl)-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone

C23H24N4O3 — CID 163313482

IUPAC(1-benzylpyrazolo[5,4-b]pyridin-3-yl)-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
SMILESO=C(c1nn(Cc2ccccc2)c2ncccc12)N1C[C@H]2[C@@H](CO)[C@@H]3CC[C@@]2(C1)O3
InChIInChI=1S/C23H24N4O3/c28-13-17-18-12-26(14-23(18)9-8-19(17)30-23)22(29)20-16-7-4-10-24-21(16)27(25-20)11-15-5-2-1-3-6-15/h1-7,10,17-19,28H,8-9,11-14H2/t17-,18+,19+,23+/m1/s1
InChIKeyJYRYSIPOUBQCCF-XQQXVUDOSA-N
MW404.47 g/mol
LogP2.09
Rot. Bonds4

About (1-benzylpyrazolo[5,4-b]pyridin-3-yl)-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone

(1-benzylpyrazolo[5,4-b]pyridin-3-yl)-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone (PubChem CID 163313482) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is (1-benzylpyrazolo[5,4-b]pyridin-3-yl)-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone.

Molecular Properties

Compound Name(1-benzylpyrazolo[5,4-b]pyridin-3-yl)-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
PubChem CID163313482
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name(1-benzylpyrazolo[5,4-b]pyridin-3-yl)-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
SMILESO=C(c1nn(Cc2ccccc2)c2ncccc12)N1C[C@H]2[C@@H](CO)[C@@H]3CC[C@@]2(C1)O3
InChIInChI=1S/C23H24N4O3/c28-13-17-18-12-26(14-23(18)9-8-19(17)30-23)22(29)20-16-7-4-10-24-21(16)27(25-20)11-15-5-2-1-3-6-15/h1-7,10,17-19,28H,8-9,11-14H2/t17-,18+,19+,23+/m1/s1
InChIKeyJYRYSIPOUBQCCF-XQQXVUDOSA-N
XLogP2.09
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1-benzylpyrazolo[5,4-b]pyridin-3-yl)-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrazolo[5,4-b]pyridin-3-yl)-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone?
The IUPAC name of (1-benzylpyrazolo[5,4-b]pyridin-3-yl)-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone (CID 163313482) is (1-benzylpyrazolo[5,4-b]pyridin-3-yl)-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone.
What is the SMILES notation for (1-benzylpyrazolo[5,4-b]pyridin-3-yl)-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone?
The canonical SMILES for (1-benzylpyrazolo[5,4-b]pyridin-3-yl)-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone is O=C(c1nn(Cc2ccccc2)c2ncccc12)N1C[C@H]2[C@@H](CO)[C@@H]3CC[C@@]2(C1)O3.
What is the InChIKey of (1-benzylpyrazolo[5,4-b]pyridin-3-yl)-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone?
The InChIKey is JYRYSIPOUBQCCF-XQQXVUDOSA-N. The full InChI is InChI=1S/C23H24N4O3/c28-13-17-18-12-26(14-23(18)9-8-19(17)30-23)22(29)20-16-7-4-10-24-21(16)27(25-20)11-15-5-2-1-3-6-15/h1-7,10,17-19,28H,8-9,11-14H2/t17-,18+,19+,23+/m1/s1.
What are the key properties of (1-benzylpyrazolo[5,4-b]pyridin-3-yl)-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone?
(1-benzylpyrazolo[5,4-b]pyridin-3-yl)-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone has a molecular weight of 404.47 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrazolo[5,4-b]pyridin-3-yl)-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone is sourced from PubChem (CID 163313482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).