3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one

C21H27N7O4 — CID 121315816

IUPAC3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one
SMILESCc1nc(-n2cnnn2)ccc1C(O)CN1CCC2(CC1)CN(C1=CC(=O)OC1)CCO2
InChIInChI=1S/C21H27N7O4/c1-15-17(2-3-19(23-15)28-14-22-24-25-28)18(29)11-26-6-4-21(5-7-26)13-27(8-9-32-21)16-10-20(30)31-12-16/h2-3,10,14,18,29H,4-9,11-13H2,1H3
InChIKeyYZVKLSYDQJGLRK-UHFFFAOYSA-N
MW441.49 g/mol
LogP0.01
Rot. Bonds5

About 3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one

3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one (PubChem CID 121315816) has the molecular formula C21H27N7O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one
PubChem CID121315816
Molecular FormulaC21H27N7O4
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one
SMILESCc1nc(-n2cnnn2)ccc1C(O)CN1CCC2(CC1)CN(C1=CC(=O)OC1)CCO2
InChIInChI=1S/C21H27N7O4/c1-15-17(2-3-19(23-15)28-14-22-24-25-28)18(29)11-26-6-4-21(5-7-26)13-27(8-9-32-21)16-10-20(30)31-12-16/h2-3,10,14,18,29H,4-9,11-13H2,1H3
InChIKeyYZVKLSYDQJGLRK-UHFFFAOYSA-N
XLogP0.01
TPSA118.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one?
The IUPAC name of 3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one (CID 121315816) is 3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one?
The canonical SMILES for 3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one is Cc1nc(-n2cnnn2)ccc1C(O)CN1CCC2(CC1)CN(C1=CC(=O)OC1)CCO2.
What is the InChIKey of 3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one?
The InChIKey is YZVKLSYDQJGLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O4/c1-15-17(2-3-19(23-15)28-14-22-24-25-28)18(29)11-26-6-4-21(5-7-26)13-27(8-9-32-21)16-10-20(30)31-12-16/h2-3,10,14,18,29H,4-9,11-13H2,1H3.
What are the key properties of 3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one?
3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one has a molecular weight of 441.49 g/mol, XLogP of 0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one is sourced from PubChem (CID 121315816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).