8-[3-iodo-4-(1-morpholin-4-ylethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane

C18H24IN5O2 — CID 177313586

IUPAC8-[3-iodo-4-(1-morpholin-4-ylethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane
SMILESCC(c1cc(N2C3CCC2COC3)nc2n[nH]c(I)c12)N1CCOCC1
InChIInChI=1S/C18H24IN5O2/c1-11(23-4-6-25-7-5-23)14-8-15(20-18-16(14)17(19)21-22-18)24-12-2-3-13(24)10-26-9-12/h8,11-13H,2-7,9-10H2,1H3,(H,20,21,22)
InChIKeyLQFMZKCPDCWGCI-UHFFFAOYSA-N
MW469.33 g/mol
LogP2.32
Rot. Bonds3

About 8-[3-iodo-4-(1-morpholin-4-ylethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane

8-[3-iodo-4-(1-morpholin-4-ylethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane (PubChem CID 177313586) has the molecular formula C18H24IN5O2 and a molecular weight of 469.33 g/mol. Its IUPAC name is 8-[3-iodo-4-(1-morpholin-4-ylethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[3-iodo-4-(1-morpholin-4-ylethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane
PubChem CID177313586
Molecular FormulaC18H24IN5O2
Molecular Weight469.33 g/mol
Exact Mass469.10
IUPAC Name8-[3-iodo-4-(1-morpholin-4-ylethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane
SMILESCC(c1cc(N2C3CCC2COC3)nc2n[nH]c(I)c12)N1CCOCC1
InChIInChI=1S/C18H24IN5O2/c1-11(23-4-6-25-7-5-23)14-8-15(20-18-16(14)17(19)21-22-18)24-12-2-3-13(24)10-26-9-12/h8,11-13H,2-7,9-10H2,1H3,(H,20,21,22)
InChIKeyLQFMZKCPDCWGCI-UHFFFAOYSA-N
XLogP2.32
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[3-iodo-4-(1-morpholin-4-ylethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-[3-iodo-4-(1-morpholin-4-ylethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane (CID 177313586) is 8-[3-iodo-4-(1-morpholin-4-ylethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[3-iodo-4-(1-morpholin-4-ylethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-[3-iodo-4-(1-morpholin-4-ylethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane is CC(c1cc(N2C3CCC2COC3)nc2n[nH]c(I)c12)N1CCOCC1.
What is the InChIKey of 8-[3-iodo-4-(1-morpholin-4-ylethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane?
The InChIKey is LQFMZKCPDCWGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24IN5O2/c1-11(23-4-6-25-7-5-23)14-8-15(20-18-16(14)17(19)21-22-18)24-12-2-3-13(24)10-26-9-12/h8,11-13H,2-7,9-10H2,1H3,(H,20,21,22).
What are the key properties of 8-[3-iodo-4-(1-morpholin-4-ylethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane?
8-[3-iodo-4-(1-morpholin-4-ylethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane has a molecular weight of 469.33 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-iodo-4-(1-morpholin-4-ylethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 177313586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).