1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-pyrrolidin-1-ylindazole

C18H24N4 — CID 141133055

IUPAC1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-pyrrolidin-1-ylindazole
SMILESc1cc2cnn([C@@H]3CN4CCC3CC4)c2cc1N1CCCC1
InChIInChI=1S/C18H24N4/c1-2-8-21(7-1)16-4-3-15-12-19-22(17(15)11-16)18-13-20-9-5-14(18)6-10-20/h3-4,11-12,14,18H,1-2,5-10,13H2/t18-/m1/s1
InChIKeyKPACMLIIOXGBQY-GOSISDBHSA-N
MW296.42 g/mol
LogP2.90
Rot. Bonds2

About 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-pyrrolidin-1-ylindazole

1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-pyrrolidin-1-ylindazole (PubChem CID 141133055) has the molecular formula C18H24N4 and a molecular weight of 296.42 g/mol. Its IUPAC name is 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-pyrrolidin-1-ylindazole.

Molecular Properties

Compound Name1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-pyrrolidin-1-ylindazole
PubChem CID141133055
Molecular FormulaC18H24N4
Molecular Weight296.42 g/mol
Exact Mass296.20
IUPAC Name1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-pyrrolidin-1-ylindazole
SMILESc1cc2cnn([C@@H]3CN4CCC3CC4)c2cc1N1CCCC1
InChIInChI=1S/C18H24N4/c1-2-8-21(7-1)16-4-3-15-12-19-22(17(15)11-16)18-13-20-9-5-14(18)6-10-20/h3-4,11-12,14,18H,1-2,5-10,13H2/t18-/m1/s1
InChIKeyKPACMLIIOXGBQY-GOSISDBHSA-N
XLogP2.90
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Ethyl-1-phenyl-6-(4-pyrrolidin-3-ylpiperazin-1-yl)indazole
CID 53379389
3-Ethyl-1-phenyl-6-(4-piperidin-4-ylpiperazin-1-yl)indazole
CID 56683648
3-(4-Phenyl-piperazin-1-ylmethyl)-pyrazolo[1,5-a]pyridine
CID 15522515
3-(1-Methylpiperidin-4-yl)-5-(2-methylpyrazol-3-yl)-1-pyridin-4-ylindole
CID 71508682
3-(1-Methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)-1-pyridin-4-ylindole
CID 71508684
1-[4-(4-Benzhydrylpiperazin-1-yl)butyl]indazole
CID 168288383
3-Ethyl-6-(4-methylpiperazin-1-yl)-1-phenylindazole
CID 56663311
3-Ethyl-1-phenyl-6-(4-pyridin-4-ylpiperazin-1-yl)indazole
CID 56673687
3-Methyl-1-phenyl-6-(4-piperazin-1-ylpiperidin-1-yl)indazole
CID 56680333
3-Ethyl-1-phenyl-6-(4-piperazin-1-ylpiperidin-1-yl)indazole
CID 58483625
3-(4-Cyclohexyl-piperazin-1-ylmethyl)-pyrazolo[1,5-a]pyridine
CID 44264742
1-(1-Benzyl-piperidin-4-yl)-3-[1-(2-pyrrolidin-1-yl-ethyl)-1H-indazol-6-yl]-urea
CID 44402599

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-pyrrolidin-1-ylindazole?
The IUPAC name of 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-pyrrolidin-1-ylindazole (CID 141133055) is 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-pyrrolidin-1-ylindazole.
What is the SMILES notation for 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-pyrrolidin-1-ylindazole?
The canonical SMILES for 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-pyrrolidin-1-ylindazole is c1cc2cnn([C@@H]3CN4CCC3CC4)c2cc1N1CCCC1.
What is the InChIKey of 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-pyrrolidin-1-ylindazole?
The InChIKey is KPACMLIIOXGBQY-GOSISDBHSA-N. The full InChI is InChI=1S/C18H24N4/c1-2-8-21(7-1)16-4-3-15-12-19-22(17(15)11-16)18-13-20-9-5-14(18)6-10-20/h3-4,11-12,14,18H,1-2,5-10,13H2/t18-/m1/s1.
What are the key properties of 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-pyrrolidin-1-ylindazole?
1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-pyrrolidin-1-ylindazole has a molecular weight of 296.42 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-pyrrolidin-1-ylindazole is sourced from PubChem (CID 141133055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).