2-[5-[[6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methylphenoxy]ethanol

C24H30N4O2 — CID 53247553

IUPAC2-[5-[[6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methylphenoxy]ethanol
SMILESCc1ccc(CN2CC3CCC2C(Nc2ccc4[nH]ncc4c2)C3)cc1OCCO
InChIInChI=1S/C24H30N4O2/c1-16-2-3-18(11-24(16)30-9-8-29)15-28-14-17-4-7-23(28)22(10-17)26-20-5-6-21-19(12-20)13-25-27-21/h2-3,5-6,11-13,17,22-23,26,29H,4,7-10,14-15H2,1H3,(H,25,27)
InChIKeyMYPAYGBDPZSGLD-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.71
Rot. Bonds7

About 2-[5-[[6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methylphenoxy]ethanol

2-[5-[[6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methylphenoxy]ethanol (PubChem CID 53247553) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[5-[[6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methylphenoxy]ethanol.

Molecular Properties

Compound Name2-[5-[[6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methylphenoxy]ethanol
PubChem CID53247553
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name2-[5-[[6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methylphenoxy]ethanol
SMILESCc1ccc(CN2CC3CCC2C(Nc2ccc4[nH]ncc4c2)C3)cc1OCCO
InChIInChI=1S/C24H30N4O2/c1-16-2-3-18(11-24(16)30-9-8-29)15-28-14-17-4-7-23(28)22(10-17)26-20-5-6-21-19(12-20)13-25-27-21/h2-3,5-6,11-13,17,22-23,26,29H,4,7-10,14-15H2,1H3,(H,25,27)
InChIKeyMYPAYGBDPZSGLD-UHFFFAOYSA-N
XLogP3.71
TPSA73.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[5-[[6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methylphenoxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methylphenoxy]ethanol?
The IUPAC name of 2-[5-[[6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methylphenoxy]ethanol (CID 53247553) is 2-[5-[[6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methylphenoxy]ethanol.
What is the SMILES notation for 2-[5-[[6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methylphenoxy]ethanol?
The canonical SMILES for 2-[5-[[6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methylphenoxy]ethanol is Cc1ccc(CN2CC3CCC2C(Nc2ccc4[nH]ncc4c2)C3)cc1OCCO.
What is the InChIKey of 2-[5-[[6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methylphenoxy]ethanol?
The InChIKey is MYPAYGBDPZSGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-16-2-3-18(11-24(16)30-9-8-29)15-28-14-17-4-7-23(28)22(10-17)26-20-5-6-21-19(12-20)13-25-27-21/h2-3,5-6,11-13,17,22-23,26,29H,4,7-10,14-15H2,1H3,(H,25,27).
What are the key properties of 2-[5-[[6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methylphenoxy]ethanol?
2-[5-[[6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methylphenoxy]ethanol has a molecular weight of 406.53 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methylphenoxy]ethanol is sourced from PubChem (CID 53247553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).