anisole;3-[5-(4,5-dihydro-1H-pyrazol-4-yl)-6-ethyl-2-pyridinyl]-1-ethyl-8-(2-hydroxyethyl)-1,3,8-triazaspiro[4.5]decan-2-one

C28H40N6O3 — CID 145439002

IUPACanisole;3-[5-(4,5-dihydro-1H-pyrazol-4-yl)-6-ethyl-2-pyridinyl]-1-ethyl-8-(2-hydroxyethyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCCc1nc(N2CC3(CCN(CCO)CC3)N(CC)C2=O)ccc1C1C=NNC1.COc1ccccc1
InChIInChI=1S/C21H32N6O2.C7H8O/c1-3-18-17(16-13-22-23-14-16)5-6-19(24-18)26-15-21(27(4-2)20(26)29)7-9-25(10-8-21)11-12-28;1-8-7-5-3-2-4-6-7/h5-6,13,16,23,28H,3-4,7-12,14-15H2,1-2H3;2-6H,1H3
InChIKeyQDLKDRPYKUMNOK-UHFFFAOYSA-N
MW508.67 g/mol
LogP3.10
Rot. Bonds7

About anisole;3-[5-(4,5-dihydro-1H-pyrazol-4-yl)-6-ethyl-2-pyridinyl]-1-ethyl-8-(2-hydroxyethyl)-1,3,8-triazaspiro[4.5]decan-2-one

anisole;3-[5-(4,5-dihydro-1H-pyrazol-4-yl)-6-ethyl-2-pyridinyl]-1-ethyl-8-(2-hydroxyethyl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 145439002) has the molecular formula C28H40N6O3 and a molecular weight of 508.67 g/mol. Its IUPAC name is anisole;3-[5-(4,5-dihydro-1H-pyrazol-4-yl)-6-ethyl-2-pyridinyl]-1-ethyl-8-(2-hydroxyethyl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Nameanisole;3-[5-(4,5-dihydro-1H-pyrazol-4-yl)-6-ethyl-2-pyridinyl]-1-ethyl-8-(2-hydroxyethyl)-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID145439002
Molecular FormulaC28H40N6O3
Molecular Weight508.67 g/mol
Exact Mass508.32
IUPAC Nameanisole;3-[5-(4,5-dihydro-1H-pyrazol-4-yl)-6-ethyl-2-pyridinyl]-1-ethyl-8-(2-hydroxyethyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCCc1nc(N2CC3(CCN(CCO)CC3)N(CC)C2=O)ccc1C1C=NNC1.COc1ccccc1
InChIInChI=1S/C21H32N6O2.C7H8O/c1-3-18-17(16-13-22-23-14-16)5-6-19(24-18)26-15-21(27(4-2)20(26)29)7-9-25(10-8-21)11-12-28;1-8-7-5-3-2-4-6-7/h5-6,13,16,23,28H,3-4,7-12,14-15H2,1-2H3;2-6H,1H3
InChIKeyQDLKDRPYKUMNOK-UHFFFAOYSA-N
XLogP3.10
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze anisole;3-[5-(4,5-dihydro-1H-pyrazol-4-yl)-6-ethyl-2-pyridinyl]-1-ethyl-8-(2-hydroxyethyl)-1,3,8-triazaspiro[4.5]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of anisole;3-[5-(4,5-dihydro-1H-pyrazol-4-yl)-6-ethyl-2-pyridinyl]-1-ethyl-8-(2-hydroxyethyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of anisole;3-[5-(4,5-dihydro-1H-pyrazol-4-yl)-6-ethyl-2-pyridinyl]-1-ethyl-8-(2-hydroxyethyl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 145439002) is anisole;3-[5-(4,5-dihydro-1H-pyrazol-4-yl)-6-ethyl-2-pyridinyl]-1-ethyl-8-(2-hydroxyethyl)-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for anisole;3-[5-(4,5-dihydro-1H-pyrazol-4-yl)-6-ethyl-2-pyridinyl]-1-ethyl-8-(2-hydroxyethyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for anisole;3-[5-(4,5-dihydro-1H-pyrazol-4-yl)-6-ethyl-2-pyridinyl]-1-ethyl-8-(2-hydroxyethyl)-1,3,8-triazaspiro[4.5]decan-2-one is CCc1nc(N2CC3(CCN(CCO)CC3)N(CC)C2=O)ccc1C1C=NNC1.COc1ccccc1.
What is the InChIKey of anisole;3-[5-(4,5-dihydro-1H-pyrazol-4-yl)-6-ethyl-2-pyridinyl]-1-ethyl-8-(2-hydroxyethyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is QDLKDRPYKUMNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2.C7H8O/c1-3-18-17(16-13-22-23-14-16)5-6-19(24-18)26-15-21(27(4-2)20(26)29)7-9-25(10-8-21)11-12-28;1-8-7-5-3-2-4-6-7/h5-6,13,16,23,28H,3-4,7-12,14-15H2,1-2H3;2-6H,1H3.
What are the key properties of anisole;3-[5-(4,5-dihydro-1H-pyrazol-4-yl)-6-ethyl-2-pyridinyl]-1-ethyl-8-(2-hydroxyethyl)-1,3,8-triazaspiro[4.5]decan-2-one?
anisole;3-[5-(4,5-dihydro-1H-pyrazol-4-yl)-6-ethyl-2-pyridinyl]-1-ethyl-8-(2-hydroxyethyl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 508.67 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;3-[5-(4,5-dihydro-1H-pyrazol-4-yl)-6-ethyl-2-pyridinyl]-1-ethyl-8-(2-hydroxyethyl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 145439002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).