8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methyl-6-oxopyridazin-3-yl)-2,8-diazaspiro[4.5]decan-1-one

C22H27N9O3 — CID 130449744

IUPAC8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methyl-6-oxopyridazin-3-yl)-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1nc(-n2cnnn2)ccc1C(O)CN1CCC2(CC1)CCN(c1ccc(=O)n(C)n1)C2=O
InChIInChI=1S/C22H27N9O3/c1-15-16(3-4-18(24-15)31-14-23-26-27-31)17(32)13-29-10-7-22(8-11-29)9-12-30(21(22)34)19-5-6-20(33)28(2)25-19/h3-6,14,17,32H,7-13H2,1-2H3
InChIKeyFXHDTKSOIDFQOT-UHFFFAOYSA-N
MW465.52 g/mol
LogP0.01
Rot. Bonds5

About 8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methyl-6-oxopyridazin-3-yl)-2,8-diazaspiro[4.5]decan-1-one

8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methyl-6-oxopyridazin-3-yl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 130449744) has the molecular formula C22H27N9O3 and a molecular weight of 465.52 g/mol. Its IUPAC name is 8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methyl-6-oxopyridazin-3-yl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methyl-6-oxopyridazin-3-yl)-2,8-diazaspiro[4.5]decan-1-one
PubChem CID130449744
Molecular FormulaC22H27N9O3
Molecular Weight465.52 g/mol
Exact Mass465.22
IUPAC Name8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methyl-6-oxopyridazin-3-yl)-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1nc(-n2cnnn2)ccc1C(O)CN1CCC2(CC1)CCN(c1ccc(=O)n(C)n1)C2=O
InChIInChI=1S/C22H27N9O3/c1-15-16(3-4-18(24-15)31-14-23-26-27-31)17(32)13-29-10-7-22(8-11-29)9-12-30(21(22)34)19-5-6-20(33)28(2)25-19/h3-6,14,17,32H,7-13H2,1-2H3
InChIKeyFXHDTKSOIDFQOT-UHFFFAOYSA-N
XLogP0.01
TPSA135.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methyl-6-oxopyridazin-3-yl)-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methyl-6-oxopyridazin-3-yl)-2,8-diazaspiro[4.5]decan-1-one (CID 130449744) is 8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methyl-6-oxopyridazin-3-yl)-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methyl-6-oxopyridazin-3-yl)-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methyl-6-oxopyridazin-3-yl)-2,8-diazaspiro[4.5]decan-1-one is Cc1nc(-n2cnnn2)ccc1C(O)CN1CCC2(CC1)CCN(c1ccc(=O)n(C)n1)C2=O.
What is the InChIKey of 8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methyl-6-oxopyridazin-3-yl)-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is FXHDTKSOIDFQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O3/c1-15-16(3-4-18(24-15)31-14-23-26-27-31)17(32)13-29-10-7-22(8-11-29)9-12-30(21(22)34)19-5-6-20(33)28(2)25-19/h3-6,14,17,32H,7-13H2,1-2H3.
What are the key properties of 8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methyl-6-oxopyridazin-3-yl)-2,8-diazaspiro[4.5]decan-1-one?
8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methyl-6-oxopyridazin-3-yl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 465.52 g/mol, XLogP of 0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methyl-6-oxopyridazin-3-yl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 130449744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).