(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

C20H24N8O4 — CID 135184208

About (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

(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 (PubChem CID 135184208) has the molecular formula C20H24N8O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 135184208
• Molecular Formula: C20H24N8O4
• Molecular Weight: 440.46 g/mol
• Exact Mass: 440.19
• IUPAC Name: (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
• SMILES: C[C@H]1CC2(CCN(CC(O)c3cnc(-n4cnnn4)cn3)CC2)C(=O)N1C1=CC(=O)OC1
• InChI: InChI=1S/C20H24N8O4/c1-13-7-20(19(31)28(13)14-6-18(30)32-11-14)2-4-26(5-3-20)10-16(29)15-8-22-17(9-21-15)27-12-23-24-25-27/h6,8-9,12-13,16,29H,2-5,7,10-11H2,1H3/t13-,16?/m0/s1
• InChIKey: NMVKTRIQUJQFTP-KNVGNIICSA-N
• XLogP: -0.37
• TPSA: 139.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.46
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@H]1CC2(CCN(CC(O)c3cnc(-n4cnnn4)cn3)CC2)C(=O)N1C1=CC(=O)OC1.

What is the InChIKey of (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?

The InChIKey is NMVKTRIQUJQFTP-KNVGNIICSA-N. The full InChI is InChI=1S/C20H24N8O4/c1-13-7-20(19(31)28(13)14-6-18(30)32-11-14)2-4-26(5-3-20)10-16(29)15-8-22-17(9-21-15)27-12-23-24-25-27/h6,8-9,12-13,16,29H,2-5,7,10-11H2,1H3/t13-,16?/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 440.46 g/mol, XLogP of -0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 135184208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).