5-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-methylpyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol

C21H26N4O — CID 170444102

IUPAC5-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-methylpyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol
SMILESCc1cc(N[C@@H]2CN3CCC2CC3)nnc1-c1ccc2c(c1O)CCC2
InChIInChI=1S/C21H26N4O/c1-13-11-19(22-18-12-25-9-7-15(18)8-10-25)23-24-20(13)17-6-5-14-3-2-4-16(14)21(17)26/h5-6,11,15,18,26H,2-4,7-10,12H2,1H3,(H,22,23)/t18-/m1/s1
InChIKeyZHGPCKVHRVVROJ-GOSISDBHSA-N
MW350.47 g/mol
LogP3.15
Rot. Bonds3

About 5-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-methylpyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol

5-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-methylpyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol (PubChem CID 170444102) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 5-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-methylpyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol.

Molecular Properties

Compound Name5-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-methylpyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol
PubChem CID170444102
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name5-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-methylpyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol
SMILESCc1cc(N[C@@H]2CN3CCC2CC3)nnc1-c1ccc2c(c1O)CCC2
InChIInChI=1S/C21H26N4O/c1-13-11-19(22-18-12-25-9-7-15(18)8-10-25)23-24-20(13)17-6-5-14-3-2-4-16(14)21(17)26/h5-6,11,15,18,26H,2-4,7-10,12H2,1H3,(H,22,23)/t18-/m1/s1
InChIKeyZHGPCKVHRVVROJ-GOSISDBHSA-N
XLogP3.15
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-methylpyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol?
The IUPAC name of 5-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-methylpyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol (CID 170444102) is 5-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-methylpyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol.
What is the SMILES notation for 5-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-methylpyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol?
The canonical SMILES for 5-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-methylpyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol is Cc1cc(N[C@@H]2CN3CCC2CC3)nnc1-c1ccc2c(c1O)CCC2.
What is the InChIKey of 5-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-methylpyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol?
The InChIKey is ZHGPCKVHRVVROJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N4O/c1-13-11-19(22-18-12-25-9-7-15(18)8-10-25)23-24-20(13)17-6-5-14-3-2-4-16(14)21(17)26/h5-6,11,15,18,26H,2-4,7-10,12H2,1H3,(H,22,23)/t18-/m1/s1.
What are the key properties of 5-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-methylpyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol?
5-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-methylpyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol has a molecular weight of 350.47 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-methylpyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol is sourced from PubChem (CID 170444102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).