2-[[(2R,5S)-7-(2-methoxyacetyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one

C16H23N3O5 — CID 97452360

IUPAC2-[[(2R,5S)-7-(2-methoxyacetyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
SMILESCOCC(=O)N1CCOC[C@]2(CC[C@H](Cn3ncccc3=O)O2)C1
InChIInChI=1S/C16H23N3O5/c1-22-10-15(21)18-7-8-23-12-16(11-18)5-4-13(24-16)9-19-14(20)3-2-6-17-19/h2-3,6,13H,4-5,7-12H2,1H3/t13-,16+/m1/s1
InChIKeyXZWZZMLKFPRAFE-CJNGLKHVSA-N
MW337.38 g/mol
LogP-0.33
Rot. Bonds4

About 2-[[(2R,5S)-7-(2-methoxyacetyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one

2-[[(2R,5S)-7-(2-methoxyacetyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one (PubChem CID 97452360) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[[(2R,5S)-7-(2-methoxyacetyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[[(2R,5S)-7-(2-methoxyacetyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
PubChem CID97452360
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name2-[[(2R,5S)-7-(2-methoxyacetyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
SMILESCOCC(=O)N1CCOC[C@]2(CC[C@H](Cn3ncccc3=O)O2)C1
InChIInChI=1S/C16H23N3O5/c1-22-10-15(21)18-7-8-23-12-16(11-18)5-4-13(24-16)9-19-14(20)3-2-6-17-19/h2-3,6,13H,4-5,7-12H2,1H3/t13-,16+/m1/s1
InChIKeyXZWZZMLKFPRAFE-CJNGLKHVSA-N
XLogP-0.33
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(2R,5R)-7-(2-methylpropanoyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 97452347
(2R,5R)-N,N-dimethyl-2-[(6-oxopyridazin-1-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide
CID 97452397
2-[[(5S)-7-[2-(2-oxo-1-pyridinyl)acetyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 131683536
2-[(6-oxopyridazin-1-yl)methyl]-N-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide
CID 131655778
2-[[(5S)-7-(1-methyl-6-oxopyridine-2-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 131683477
2-[[7-(furan-2-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 131643720
2-[[(5S)-7-(1-methyl-1,2,4-triazole-3-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 131683176
furan-3-yl-[(2S,5S)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 97452069
[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-pyridin-3-ylmethanone
CID 131655910
2-(2-methylphenoxy)-1-[(2S,5R)-2-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone
CID 124809052
2-cyclopropyl-1-[(2S,5S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone
CID 97386010
(2-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 134079522

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,5S)-7-(2-methoxyacetyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one?
The IUPAC name of 2-[[(2R,5S)-7-(2-methoxyacetyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one (CID 97452360) is 2-[[(2R,5S)-7-(2-methoxyacetyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 2-[[(2R,5S)-7-(2-methoxyacetyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one?
The canonical SMILES for 2-[[(2R,5S)-7-(2-methoxyacetyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one is COCC(=O)N1CCOC[C@]2(CC[C@H](Cn3ncccc3=O)O2)C1.
What is the InChIKey of 2-[[(2R,5S)-7-(2-methoxyacetyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one?
The InChIKey is XZWZZMLKFPRAFE-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-22-10-15(21)18-7-8-23-12-16(11-18)5-4-13(24-16)9-19-14(20)3-2-6-17-19/h2-3,6,13H,4-5,7-12H2,1H3/t13-,16+/m1/s1.
What are the key properties of 2-[[(2R,5S)-7-(2-methoxyacetyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one?
2-[[(2R,5S)-7-(2-methoxyacetyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one has a molecular weight of 337.38 g/mol, XLogP of -0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,5S)-7-(2-methoxyacetyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 97452360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).