9-[2-hydroxy-2-[2-methyl-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

C22H28N8O4 — CID 121315907

IUPAC9-[2-hydroxy-2-[2-methyl-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
SMILESCC1=C(N2CCNC3(CCN(CC(O)c4ccc(-n5cnnn5)nc4C)CC3)C2=O)COC1=O
InChIInChI=1S/C22H28N8O4/c1-14-17(12-34-20(14)32)29-10-7-23-22(21(29)33)5-8-28(9-6-22)11-18(31)16-3-4-19(25-15(16)2)30-13-24-26-27-30/h3-4,13,18,23,31H,5-12H2,1-2H3
InChIKeyIPRPOHWDYMMFMI-UHFFFAOYSA-N
MW468.52 g/mol
LogP-0.50
Rot. Bonds5

About 9-[2-hydroxy-2-[2-methyl-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-[2-hydroxy-2-[2-methyl-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 121315907) has the molecular formula C22H28N8O4 and a molecular weight of 468.52 g/mol. Its IUPAC name is 9-[2-hydroxy-2-[2-methyl-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 Name9-[2-hydroxy-2-[2-methyl-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 CID121315907
Molecular FormulaC22H28N8O4
Molecular Weight468.52 g/mol
Exact Mass468.22
IUPAC Name9-[2-hydroxy-2-[2-methyl-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
SMILESCC1=C(N2CCNC3(CCN(CC(O)c4ccc(-n5cnnn5)nc4C)CC3)C2=O)COC1=O
InChIInChI=1S/C22H28N8O4/c1-14-17(12-34-20(14)32)29-10-7-23-22(21(29)33)5-8-28(9-6-22)11-18(31)16-3-4-19(25-15(16)2)30-13-24-26-27-30/h3-4,13,18,23,31H,5-12H2,1-2H3
InChIKeyIPRPOHWDYMMFMI-UHFFFAOYSA-N
XLogP-0.50
TPSA138.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 9-[2-hydroxy-2-[2-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[2-hydroxy-2-[2-methyl-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-[2-hydroxy-2-[2-methyl-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 121315907) is 9-[2-hydroxy-2-[2-methyl-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-[2-hydroxy-2-[2-methyl-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-[2-hydroxy-2-[2-methyl-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(CC(O)c4ccc(-n5cnnn5)nc4C)CC3)C2=O)COC1=O.
What is the InChIKey of 9-[2-hydroxy-2-[2-methyl-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 IPRPOHWDYMMFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O4/c1-14-17(12-34-20(14)32)29-10-7-23-22(21(29)33)5-8-28(9-6-22)11-18(31)16-3-4-19(25-15(16)2)30-13-24-26-27-30/h3-4,13,18,23,31H,5-12H2,1-2H3.
What are the key properties of 9-[2-hydroxy-2-[2-methyl-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-[2-hydroxy-2-[2-methyl-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 468.52 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-hydroxy-2-[2-methyl-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 121315907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).