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

C17H25N3O4 — CID 97452347

IUPAC2-[[(2R,5R)-7-(2-methylpropanoyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
SMILESCC(C)C(=O)N1CCOC[C@@]2(CC[C@H](Cn3ncccc3=O)O2)C1
InChIInChI=1S/C17H25N3O4/c1-13(2)16(22)19-8-9-23-12-17(11-19)6-5-14(24-17)10-20-15(21)4-3-7-18-20/h3-4,7,13-14H,5-6,8-12H2,1-2H3/t14-,17-/m1/s1
InChIKeyUDMLSQHHAAXPNK-RHSMWYFYSA-N
MW335.40 g/mol
LogP0.68
Rot. Bonds3

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

2-[[(2R,5R)-7-(2-methylpropanoyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one (PubChem CID 97452347) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[[(2R,5R)-7-(2-methylpropanoyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[[(2R,5R)-7-(2-methylpropanoyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
PubChem CID97452347
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name2-[[(2R,5R)-7-(2-methylpropanoyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
SMILESCC(C)C(=O)N1CCOC[C@@]2(CC[C@H](Cn3ncccc3=O)O2)C1
InChIInChI=1S/C17H25N3O4/c1-13(2)16(22)19-8-9-23-12-17(11-19)6-5-14(24-17)10-20-15(21)4-3-7-18-20/h3-4,7,13-14H,5-6,8-12H2,1-2H3/t14-,17-/m1/s1
InChIKeyUDMLSQHHAAXPNK-RHSMWYFYSA-N
XLogP0.68
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6-oxopyridazin-1-yl)methyl]-N-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide
CID 131655778
(2R,5R)-N,N-dimethyl-2-[(6-oxopyridazin-1-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide
CID 97452397
2-[[(2R,5S)-7-(2-methoxyacetyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 97452360
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-[[(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-[[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-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 134079522
(2,5-dimethylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 134078403
pyridin-2-yl-[(2R,5S)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 97385875

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,5R)-7-(2-methylpropanoyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one?
The IUPAC name of 2-[[(2R,5R)-7-(2-methylpropanoyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one (CID 97452347) is 2-[[(2R,5R)-7-(2-methylpropanoyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 2-[[(2R,5R)-7-(2-methylpropanoyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one?
The canonical SMILES for 2-[[(2R,5R)-7-(2-methylpropanoyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one is CC(C)C(=O)N1CCOC[C@@]2(CC[C@H](Cn3ncccc3=O)O2)C1.
What is the InChIKey of 2-[[(2R,5R)-7-(2-methylpropanoyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one?
The InChIKey is UDMLSQHHAAXPNK-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-13(2)16(22)19-8-9-23-12-17(11-19)6-5-14(24-17)10-20-15(21)4-3-7-18-20/h3-4,7,13-14H,5-6,8-12H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of 2-[[(2R,5R)-7-(2-methylpropanoyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one?
2-[[(2R,5R)-7-(2-methylpropanoyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one has a molecular weight of 335.40 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,5R)-7-(2-methylpropanoyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 97452347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).