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

C20H24N8O4 — CID 121315806

IUPAC4-(4-methyl-5-oxo-2H-furan-3-yl)-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
SMILESCC1=C(N2CCOC3(CCN(CCc4ccc(-n5cnnn5)nn4)CC3)C2=O)COC1=O
InChIInChI=1S/C20H24N8O4/c1-14-16(12-31-18(14)29)27-10-11-32-20(19(27)30)5-8-26(9-6-20)7-4-15-2-3-17(23-22-15)28-13-21-24-25-28/h2-3,13H,4-12H2,1H3
InChIKeyPSOXQSRVRJHIJR-UHFFFAOYSA-N
MW440.46 g/mol
LogP-0.48
Rot. Bonds5

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

4-(4-methyl-5-oxo-2H-furan-3-yl)-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (PubChem CID 121315806) has the molecular formula C20H24N8O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is 4-(4-methyl-5-oxo-2H-furan-3-yl)-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name4-(4-methyl-5-oxo-2H-furan-3-yl)-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
PubChem CID121315806
Molecular FormulaC20H24N8O4
Molecular Weight440.46 g/mol
Exact Mass440.19
IUPAC Name4-(4-methyl-5-oxo-2H-furan-3-yl)-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
SMILESCC1=C(N2CCOC3(CCN(CCc4ccc(-n5cnnn5)nn4)CC3)C2=O)COC1=O
InChIInChI=1S/C20H24N8O4/c1-14-16(12-31-18(14)29)27-10-11-32-20(19(27)30)5-8-26(9-6-20)7-4-15-2-3-17(23-22-15)28-13-21-24-25-28/h2-3,13H,4-12H2,1H3
InChIKeyPSOXQSRVRJHIJR-UHFFFAOYSA-N
XLogP-0.48
TPSA128.46 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-5-oxo-2H-furan-3-yl)-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The IUPAC name of 4-(4-methyl-5-oxo-2H-furan-3-yl)-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (CID 121315806) is 4-(4-methyl-5-oxo-2H-furan-3-yl)-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 4-(4-methyl-5-oxo-2H-furan-3-yl)-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The canonical SMILES for 4-(4-methyl-5-oxo-2H-furan-3-yl)-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is CC1=C(N2CCOC3(CCN(CCc4ccc(-n5cnnn5)nn4)CC3)C2=O)COC1=O.
What is the InChIKey of 4-(4-methyl-5-oxo-2H-furan-3-yl)-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The InChIKey is PSOXQSRVRJHIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O4/c1-14-16(12-31-18(14)29)27-10-11-32-20(19(27)30)5-8-26(9-6-20)7-4-15-2-3-17(23-22-15)28-13-21-24-25-28/h2-3,13H,4-12H2,1H3.
What are the key properties of 4-(4-methyl-5-oxo-2H-furan-3-yl)-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
4-(4-methyl-5-oxo-2H-furan-3-yl)-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one has a molecular weight of 440.46 g/mol, XLogP of -0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-5-oxo-2H-furan-3-yl)-9-[2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 121315806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).