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

C21H26N8O4 — CID 121315814

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

9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 121315814) has the molecular formula C21H26N8O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

• Compound Name: 9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
• PubChem CID: 121315814
• Molecular Formula: C21H26N8O4
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.21
• IUPAC Name: 9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
• SMILES: CC1=C(N2CCNC3(CCN(C[C@H](O)c4ccc(-n5cnnn5)nc4)CC3)C2=O)COC1=O
• InChI: InChI=1S/C21H26N8O4/c1-14-16(12-33-19(14)31)28-9-6-23-21(20(28)32)4-7-27(8-5-21)11-17(30)15-2-3-18(22-10-15)29-13-24-25-26-29/h2-3,10,13,17,23,30H,4-9,11-12H2,1H3/t17-/m0/s1
• InChIKey: HVFRWINRLTZQFS-KRWDZBQOSA-N
• XLogP: -0.81
• TPSA: 138.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?

The IUPAC name of 9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 121315814) is 9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1,4,9-triazaspiro[5.5]undecan-5-one.

What is the SMILES notation for 9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?

The canonical SMILES for 9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1,4,9-triazaspiro[5.5]undecan-5-one is CC1=C(N2CCNC3(CCN(C[C@H](O)c4ccc(-n5cnnn5)nc4)CC3)C2=O)COC1=O.

What is the InChIKey of 9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?

The InChIKey is HVFRWINRLTZQFS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N8O4/c1-14-16(12-33-19(14)31)28-9-6-23-21(20(28)32)4-7-27(8-5-21)11-17(30)15-2-3-18(22-10-15)29-13-24-25-26-29/h2-3,10,13,17,23,30H,4-9,11-12H2,1H3/t17-/m0/s1.

What are the key properties of 9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?

9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 454.49 g/mol, XLogP of -0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 121315814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).