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

C17H22N6O4 — CID 131683176

IUPAC2-[[(5S)-7-(1-methyl-1,2,4-triazole-3-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
SMILESCn1cnc(C(=O)N2CCOC[C@]3(CCC(Cn4ncccc4=O)O3)C2)n1
InChIInChI=1S/C17H22N6O4/c1-21-12-18-15(20-21)16(25)22-7-8-26-11-17(10-22)5-4-13(27-17)9-23-14(24)3-2-6-19-23/h2-3,6,12-13H,4-5,7-11H2,1H3/t13?,17-/m0/s1
InChIKeyLGQFDVQDBMIAOL-RUINGEJQSA-N
MW374.40 g/mol
LogP-0.54
Rot. Bonds3

About 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

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 (PubChem CID 131683176) has the molecular formula C17H22N6O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(5S)-7-(1-methyl-1,2,4-triazole-3-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
PubChem CID131683176
Molecular FormulaC17H22N6O4
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Name2-[[(5S)-7-(1-methyl-1,2,4-triazole-3-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
SMILESCn1cnc(C(=O)N2CCOC[C@]3(CCC(Cn4ncccc4=O)O3)C2)n1
InChIInChI=1S/C17H22N6O4/c1-21-12-18-15(20-21)16(25)22-7-8-26-11-17(10-22)5-4-13(27-17)9-23-14(24)3-2-6-19-23/h2-3,6,12-13H,4-5,7-11H2,1H3/t13?,17-/m0/s1
InChIKeyLGQFDVQDBMIAOL-RUINGEJQSA-N
XLogP-0.54
TPSA104.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
(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,5R)-7-(2-methylpropanoyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 97452347
2-[[7-(furan-2-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 131643720
2-[[(2R,5S)-7-(2-methoxyacetyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 97452360
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-[2-(2-oxo-1-pyridinyl)acetyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 131683536
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
pyridin-2-yl-[(2R,5S)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 97385875
(6-methyl-3-pyridinyl)-[(2S,5S)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 97452200

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cnc(C(=O)N2CCOC[C@]3(CCC(Cn4ncccc4=O)O3)C2)n1.
What is the InChIKey of 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?
The InChIKey is LGQFDVQDBMIAOL-RUINGEJQSA-N. The full InChI is InChI=1S/C17H22N6O4/c1-21-12-18-15(20-21)16(25)22-7-8-26-11-17(10-22)5-4-13(27-17)9-23-14(24)3-2-6-19-23/h2-3,6,12-13H,4-5,7-11H2,1H3/t13?,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 374.40 g/mol, XLogP of -0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131683176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).