9-[2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one

C22H28N8O3 — CID 122452737

IUPAC9-[2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one
SMILESCC1=C(N2CCC3(CCCN(CC(O)c4ccc(-n5cnnn5)nn4)CC3)C2=O)CCC1=O
InChIInChI=1S/C22H28N8O3/c1-15-17(4-5-18(15)31)29-12-9-22(21(29)33)7-2-10-28(11-8-22)13-19(32)16-3-6-20(25-24-16)30-14-23-26-27-30/h3,6,14,19,32H,2,4-5,7-13H2,1H3
InChIKeyFFLYFMHUNILYAY-UHFFFAOYSA-N
MW452.52 g/mol
LogP0.83
Rot. Bonds5

About 9-[2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one

9-[2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one (PubChem CID 122452737) has the molecular formula C22H28N8O3 and a molecular weight of 452.52 g/mol. Its IUPAC name is 9-[2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one.

Molecular Properties

Compound Name9-[2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one
PubChem CID122452737
Molecular FormulaC22H28N8O3
Molecular Weight452.52 g/mol
Exact Mass452.23
IUPAC Name9-[2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one
SMILESCC1=C(N2CCC3(CCCN(CC(O)c4ccc(-n5cnnn5)nn4)CC3)C2=O)CCC1=O
InChIInChI=1S/C22H28N8O3/c1-15-17(4-5-18(15)31)29-12-9-22(21(29)33)7-2-10-28(11-8-22)13-19(32)16-3-6-20(25-24-16)30-14-23-26-27-30/h3,6,14,19,32H,2,4-5,7-13H2,1H3
InChIKeyFFLYFMHUNILYAY-UHFFFAOYSA-N
XLogP0.83
TPSA130.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-[2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one?
The IUPAC name of 9-[2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one (CID 122452737) is 9-[2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one.
What is the SMILES notation for 9-[2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one?
The canonical SMILES for 9-[2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one is CC1=C(N2CCC3(CCCN(CC(O)c4ccc(-n5cnnn5)nn4)CC3)C2=O)CCC1=O.
What is the InChIKey of 9-[2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one?
The InChIKey is FFLYFMHUNILYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O3/c1-15-17(4-5-18(15)31)29-12-9-22(21(29)33)7-2-10-28(11-8-22)13-19(32)16-3-6-20(25-24-16)30-14-23-26-27-30/h3,6,14,19,32H,2,4-5,7-13H2,1H3.
What are the key properties of 9-[2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one?
9-[2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one has a molecular weight of 452.52 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one is sourced from PubChem (CID 122452737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).