1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypyrrolidin-1-yl)indazole

C19H26N4O — CID 141133146

IUPAC1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypyrrolidin-1-yl)indazole
SMILESCOC1CCN(c2ccc3c(cnn3[C@@H]3CN4CCC3CC4)c2)C1
InChIInChI=1S/C19H26N4O/c1-24-17-6-9-22(12-17)16-2-3-18-15(10-16)11-20-23(18)19-13-21-7-4-14(19)5-8-21/h2-3,10-11,14,17,19H,4-9,12-13H2,1H3/t17?,19-/m1/s1
InChIKeyRERXJMDXYUKJFP-WHCXFUJUSA-N
MW326.44 g/mol
LogP2.53
Rot. Bonds3

About 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypyrrolidin-1-yl)indazole

1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypyrrolidin-1-yl)indazole (PubChem CID 141133146) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypyrrolidin-1-yl)indazole.

Molecular Properties

Compound Name1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypyrrolidin-1-yl)indazole
PubChem CID141133146
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypyrrolidin-1-yl)indazole
SMILESCOC1CCN(c2ccc3c(cnn3[C@@H]3CN4CCC3CC4)c2)C1
InChIInChI=1S/C19H26N4O/c1-24-17-6-9-22(12-17)16-2-3-18-15(10-16)11-20-23(18)19-13-21-7-4-14(19)5-8-21/h2-3,10-11,14,17,19H,4-9,12-13H2,1H3/t17?,19-/m1/s1
InChIKeyRERXJMDXYUKJFP-WHCXFUJUSA-N
XLogP2.53
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypyrrolidin-1-yl)indazole?
The IUPAC name of 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypyrrolidin-1-yl)indazole (CID 141133146) is 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypyrrolidin-1-yl)indazole.
What is the SMILES notation for 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypyrrolidin-1-yl)indazole?
The canonical SMILES for 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypyrrolidin-1-yl)indazole is COC1CCN(c2ccc3c(cnn3[C@@H]3CN4CCC3CC4)c2)C1.
What is the InChIKey of 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypyrrolidin-1-yl)indazole?
The InChIKey is RERXJMDXYUKJFP-WHCXFUJUSA-N. The full InChI is InChI=1S/C19H26N4O/c1-24-17-6-9-22(12-17)16-2-3-18-15(10-16)11-20-23(18)19-13-21-7-4-14(19)5-8-21/h2-3,10-11,14,17,19H,4-9,12-13H2,1H3/t17?,19-/m1/s1.
What are the key properties of 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypyrrolidin-1-yl)indazole?
1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypyrrolidin-1-yl)indazole has a molecular weight of 326.44 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypyrrolidin-1-yl)indazole is sourced from PubChem (CID 141133146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).