2-(4-methyl-5-oxo-2H-furan-3-yl)-8-[[(1S)-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]amino]-2-azaspiro[4.5]decan-1-one

C22H27N7O3 — CID 118233011

IUPAC2-(4-methyl-5-oxo-2H-furan-3-yl)-8-[[(1S)-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]amino]-2-azaspiro[4.5]decan-1-one
SMILESCC1=C(N2CCC3(CCC(N[C@@H](C)c4ccc(-n5cnnn5)nc4)CC3)C2=O)COC1=O
InChIInChI=1S/C22H27N7O3/c1-14-18(12-32-20(14)30)28-10-9-22(21(28)31)7-5-17(6-8-22)25-15(2)16-3-4-19(23-11-16)29-13-24-26-27-29/h3-4,11,13,15,17,25H,5-10,12H2,1-2H3/t15-,17?,22?/m0/s1
InChIKeyZJSFMKAOMLDFKI-JUTLFCHVSA-N
MW437.50 g/mol
LogP1.70
Rot. Bonds5

About 2-(4-methyl-5-oxo-2H-furan-3-yl)-8-[[(1S)-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]amino]-2-azaspiro[4.5]decan-1-one

2-(4-methyl-5-oxo-2H-furan-3-yl)-8-[[(1S)-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]amino]-2-azaspiro[4.5]decan-1-one (PubChem CID 118233011) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-(4-methyl-5-oxo-2H-furan-3-yl)-8-[[(1S)-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]amino]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-(4-methyl-5-oxo-2H-furan-3-yl)-8-[[(1S)-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]amino]-2-azaspiro[4.5]decan-1-one
PubChem CID118233011
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name2-(4-methyl-5-oxo-2H-furan-3-yl)-8-[[(1S)-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]amino]-2-azaspiro[4.5]decan-1-one
SMILESCC1=C(N2CCC3(CCC(N[C@@H](C)c4ccc(-n5cnnn5)nc4)CC3)C2=O)COC1=O
InChIInChI=1S/C22H27N7O3/c1-14-18(12-32-20(14)30)28-10-9-22(21(28)31)7-5-17(6-8-22)25-15(2)16-3-4-19(23-11-16)29-13-24-26-27-29/h3-4,11,13,15,17,25H,5-10,12H2,1-2H3/t15-,17?,22?/m0/s1
InChIKeyZJSFMKAOMLDFKI-JUTLFCHVSA-N
XLogP1.70
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-oxo-2H-furan-3-yl)-8-[[(1S)-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]amino]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-(4-methyl-5-oxo-2H-furan-3-yl)-8-[[(1S)-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]amino]-2-azaspiro[4.5]decan-1-one (CID 118233011) is 2-(4-methyl-5-oxo-2H-furan-3-yl)-8-[[(1S)-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]amino]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-(4-methyl-5-oxo-2H-furan-3-yl)-8-[[(1S)-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]amino]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-(4-methyl-5-oxo-2H-furan-3-yl)-8-[[(1S)-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]amino]-2-azaspiro[4.5]decan-1-one is CC1=C(N2CCC3(CCC(N[C@@H](C)c4ccc(-n5cnnn5)nc4)CC3)C2=O)COC1=O.
What is the InChIKey of 2-(4-methyl-5-oxo-2H-furan-3-yl)-8-[[(1S)-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]amino]-2-azaspiro[4.5]decan-1-one?
The InChIKey is ZJSFMKAOMLDFKI-JUTLFCHVSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-14-18(12-32-20(14)30)28-10-9-22(21(28)31)7-5-17(6-8-22)25-15(2)16-3-4-19(23-11-16)29-13-24-26-27-29/h3-4,11,13,15,17,25H,5-10,12H2,1-2H3/t15-,17?,22?/m0/s1.
What are the key properties of 2-(4-methyl-5-oxo-2H-furan-3-yl)-8-[[(1S)-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]amino]-2-azaspiro[4.5]decan-1-one?
2-(4-methyl-5-oxo-2H-furan-3-yl)-8-[[(1S)-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]amino]-2-azaspiro[4.5]decan-1-one has a molecular weight of 437.50 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-oxo-2H-furan-3-yl)-8-[[(1S)-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]amino]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 118233011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).