(3,3-dimethyl-6-oxo-5-phenylmethoxy-2,4-dihydro-1H-pyrido[1,2-b]pyridazin-4-yl) hydrogen carbonate

C18H20N2O5 — CID 175036090

IUPAC(3,3-dimethyl-6-oxo-5-phenylmethoxy-2,4-dihydro-1H-pyrido[1,2-b]pyridazin-4-yl) hydrogen carbonate
SMILESCC1(C)CNn2ccc(=O)c(OCc3ccccc3)c2C1OC(=O)O
InChIInChI=1S/C18H20N2O5/c1-18(2)11-19-20-9-8-13(21)15(14(20)16(18)25-17(22)23)24-10-12-6-4-3-5-7-12/h3-9,16,19H,10-11H2,1-2H3,(H,22,23)
InChIKeyIDDWEUSTCYOPTM-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.75
Rot. Bonds4

About (3,3-dimethyl-6-oxo-5-phenylmethoxy-2,4-dihydro-1H-pyrido[1,2-b]pyridazin-4-yl) hydrogen carbonate

(3,3-dimethyl-6-oxo-5-phenylmethoxy-2,4-dihydro-1H-pyrido[1,2-b]pyridazin-4-yl) hydrogen carbonate (PubChem CID 175036090) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (3,3-dimethyl-6-oxo-5-phenylmethoxy-2,4-dihydro-1H-pyrido[1,2-b]pyridazin-4-yl) hydrogen carbonate.

Molecular Properties

Compound Name(3,3-dimethyl-6-oxo-5-phenylmethoxy-2,4-dihydro-1H-pyrido[1,2-b]pyridazin-4-yl) hydrogen carbonate
PubChem CID175036090
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(3,3-dimethyl-6-oxo-5-phenylmethoxy-2,4-dihydro-1H-pyrido[1,2-b]pyridazin-4-yl) hydrogen carbonate
SMILESCC1(C)CNn2ccc(=O)c(OCc3ccccc3)c2C1OC(=O)O
InChIInChI=1S/C18H20N2O5/c1-18(2)11-19-20-9-8-13(21)15(14(20)16(18)25-17(22)23)24-10-12-6-4-3-5-7-12/h3-9,16,19H,10-11H2,1-2H3,(H,22,23)
InChIKeyIDDWEUSTCYOPTM-UHFFFAOYSA-N
XLogP2.75
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3,3-dimethyl-6-oxo-5-phenylmethoxy-2,4-dihydro-1H-pyrido[1,2-b]pyridazin-4-yl) hydrogen carbonate with MolForge

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Related Compounds

3-ethyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 146443928
3-ethyl-2-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 138566946
(3R)-11-phenylmethoxy-5-selena-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 170680784
(2R)-3-(2-methoxyethyl)-2-methyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 170064827
3-[(4-fluorophenyl)methyl]-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 153181713
5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 148829592
ethyl 1-amino-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 134464571
1-hydroxy-1-phenyl-7-phenylmethoxy-2,3,4,4a,5,11a-hexahydropyrido[1,2-a]quinoxaline-6,8-dione
CID 166959954
1-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-3-phenylmethoxypyridin-4-one
CID 170560126
2-acetyl-3-phenylmethoxy-1H-pyridin-4-one
CID 145314511
1-[(2R)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-methyl-3-phenylmethoxypyridin-4-one
CID 170560096
1-amino-N-(oxan-4-ylmethyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide
CID 147078331

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-6-oxo-5-phenylmethoxy-2,4-dihydro-1H-pyrido[1,2-b]pyridazin-4-yl) hydrogen carbonate?
The IUPAC name of (3,3-dimethyl-6-oxo-5-phenylmethoxy-2,4-dihydro-1H-pyrido[1,2-b]pyridazin-4-yl) hydrogen carbonate (CID 175036090) is (3,3-dimethyl-6-oxo-5-phenylmethoxy-2,4-dihydro-1H-pyrido[1,2-b]pyridazin-4-yl) hydrogen carbonate.
What is the SMILES notation for (3,3-dimethyl-6-oxo-5-phenylmethoxy-2,4-dihydro-1H-pyrido[1,2-b]pyridazin-4-yl) hydrogen carbonate?
The canonical SMILES for (3,3-dimethyl-6-oxo-5-phenylmethoxy-2,4-dihydro-1H-pyrido[1,2-b]pyridazin-4-yl) hydrogen carbonate is CC1(C)CNn2ccc(=O)c(OCc3ccccc3)c2C1OC(=O)O.
What is the InChIKey of (3,3-dimethyl-6-oxo-5-phenylmethoxy-2,4-dihydro-1H-pyrido[1,2-b]pyridazin-4-yl) hydrogen carbonate?
The InChIKey is IDDWEUSTCYOPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-18(2)11-19-20-9-8-13(21)15(14(20)16(18)25-17(22)23)24-10-12-6-4-3-5-7-12/h3-9,16,19H,10-11H2,1-2H3,(H,22,23).
What are the key properties of (3,3-dimethyl-6-oxo-5-phenylmethoxy-2,4-dihydro-1H-pyrido[1,2-b]pyridazin-4-yl) hydrogen carbonate?
(3,3-dimethyl-6-oxo-5-phenylmethoxy-2,4-dihydro-1H-pyrido[1,2-b]pyridazin-4-yl) hydrogen carbonate has a molecular weight of 344.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-6-oxo-5-phenylmethoxy-2,4-dihydro-1H-pyrido[1,2-b]pyridazin-4-yl) hydrogen carbonate is sourced from PubChem (CID 175036090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).