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

C21H26N8O4 — CID 86270982

IUPAC8-[(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
SMILESCC1(C)CC2(CCN(C[C@H](O)c3ccc(-n4cnnn4)nn3)CC2)C(=O)N1C1=CC(=O)OC1
InChIInChI=1S/C21H26N8O4/c1-20(2)12-21(19(32)29(20)14-9-18(31)33-11-14)5-7-27(8-6-21)10-16(30)15-3-4-17(24-23-15)28-13-22-25-26-28/h3-4,9,13,16,30H,5-8,10-12H2,1-2H3/t16-/m0/s1
InChIKeyHEYFWJWMGHCTRR-INIZCTEOSA-N
MW454.49 g/mol
LogP0.02
Rot. Bonds5

About 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

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 (PubChem CID 86270982) has the molecular formula C21H26N8O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[(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
PubChem CID86270982
Molecular FormulaC21H26N8O4
Molecular Weight454.49 g/mol
Exact Mass454.21
IUPAC Name8-[(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
SMILESCC1(C)CC2(CCN(C[C@H](O)c3ccc(-n4cnnn4)nn3)CC2)C(=O)N1C1=CC(=O)OC1
InChIInChI=1S/C21H26N8O4/c1-20(2)12-21(19(32)29(20)14-9-18(31)33-11-14)5-7-27(8-6-21)10-16(30)15-3-4-17(24-23-15)28-13-22-25-26-28/h3-4,9,13,16,30H,5-8,10-12H2,1-2H3/t16-/m0/s1
InChIKeyHEYFWJWMGHCTRR-INIZCTEOSA-N
XLogP0.02
TPSA139.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC2(CCN(C[C@H](O)c3ccc(-n4cnnn4)nn3)CC2)C(=O)N1C1=CC(=O)OC1.
What is the InChIKey of 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?
The InChIKey is HEYFWJWMGHCTRR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N8O4/c1-20(2)12-21(19(32)29(20)14-9-18(31)33-11-14)5-7-27(8-6-21)10-16(30)15-3-4-17(24-23-15)28-13-22-25-26-28/h3-4,9,13,16,30H,5-8,10-12H2,1-2H3/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 454.49 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86270982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).