3-[9-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one

C21H27N7O3 — CID 123809951

IUPAC3-[9-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one
SMILESO=C1C=C(N2CCC3(CCN(CC(O)c4ccc(-n5cnnn5)nc4)CC3)CC2)CO1
InChIInChI=1S/C21H27N7O3/c29-18(16-1-2-19(22-12-16)28-15-23-24-25-28)13-26-7-3-21(4-8-26)5-9-27(10-6-21)17-11-20(30)31-14-17/h1-2,11-12,15,18,29H,3-10,13-14H2
InChIKeyHWLXTNAGSOBURG-UHFFFAOYSA-N
MW425.49 g/mol
LogP0.71
Rot. Bonds5

About 3-[9-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one

3-[9-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one (PubChem CID 123809951) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[9-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[9-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one
PubChem CID123809951
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name3-[9-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one
SMILESO=C1C=C(N2CCC3(CCN(CC(O)c4ccc(-n5cnnn5)nc4)CC3)CC2)CO1
InChIInChI=1S/C21H27N7O3/c29-18(16-1-2-19(22-12-16)28-15-23-24-25-28)13-26-7-3-21(4-8-26)5-9-27(10-6-21)17-11-20(30)31-14-17/h1-2,11-12,15,18,29H,3-10,13-14H2
InChIKeyHWLXTNAGSOBURG-UHFFFAOYSA-N
XLogP0.71
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

8-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-3,3-dimethyl-2-(5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 86270982
(3R)-8-[(2S)-2-hydroxy-2-[5-(tetrazol-1-yl)pyrazin-2-yl]ethyl]-3-methyl-2-(5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 86271823
(3S)-8-[2-hydroxy-2-[5-(tetrazol-1-yl)pyrazin-2-yl]ethyl]-3-methyl-2-(5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 135184208
3-cyclopropyl-8-[2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-2-(5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 135184194
3-[1-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperidin-4-yl]-1-(4-methyl-5-oxo-2H-furan-3-yl)pyrrolidin-2-one
CID 122454048
3-[9-[2-hydroxy-2-[5-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methyl-2H-furan-5-one
CID 122668709
8-[2-hydroxy-2-[6-methyl-5-(tetrazol-1-yl)-2-pyridinyl]ethyl]-2-(5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 135184289
3-[9-[(2R)-2-hydroxy-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methyl-2H-furan-5-one
CID 118197048
4-methyl-3-[9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one
CID 144877180
3-[9-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylcyclopent-2-en-1-one
CID 118196885
(3S)-6-[(1S)-1-hydroxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
CID 118200605
3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methylcyclobut-3-ene-1,2-dione
CID 118196909

Frequently Asked Questions

What is the IUPAC name of 3-[9-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one?
The IUPAC name of 3-[9-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one (CID 123809951) is 3-[9-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[9-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one?
The canonical SMILES for 3-[9-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one is O=C1C=C(N2CCC3(CCN(CC(O)c4ccc(-n5cnnn5)nc4)CC3)CC2)CO1.
What is the InChIKey of 3-[9-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one?
The InChIKey is HWLXTNAGSOBURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3/c29-18(16-1-2-19(22-12-16)28-15-23-24-25-28)13-26-7-3-21(4-8-26)5-9-27(10-6-21)17-11-20(30)31-14-17/h1-2,11-12,15,18,29H,3-10,13-14H2.
What are the key properties of 3-[9-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one?
3-[9-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one has a molecular weight of 425.49 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one is sourced from PubChem (CID 123809951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).