10-(3,6-dimethoxypyridazin-4-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C24H25N3O7 — CID 139336092

IUPAC10-(3,6-dimethoxypyridazin-4-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1-c1cc(OC)nnc1OC)-c1cc(=O)c(C(=O)O)cn1CC2
InChIInChI=1S/C24H25N3O7/c1-31-7-4-8-34-21-9-14-5-6-27-13-18(24(29)30)20(28)12-19(27)15(14)10-16(21)17-11-22(32-2)25-26-23(17)33-3/h9-13H,4-8H2,1-3H3,(H,29,30)
InChIKeyKTAHGBRVYUHRTL-UHFFFAOYSA-N
MW467.48 g/mol
LogP2.66
Rot. Bonds9

About 10-(3,6-dimethoxypyridazin-4-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

10-(3,6-dimethoxypyridazin-4-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 139336092) has the molecular formula C24H25N3O7 and a molecular weight of 467.48 g/mol. Its IUPAC name is 10-(3,6-dimethoxypyridazin-4-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name10-(3,6-dimethoxypyridazin-4-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID139336092
Molecular FormulaC24H25N3O7
Molecular Weight467.48 g/mol
Exact Mass467.17
IUPAC Name10-(3,6-dimethoxypyridazin-4-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1-c1cc(OC)nnc1OC)-c1cc(=O)c(C(=O)O)cn1CC2
InChIInChI=1S/C24H25N3O7/c1-31-7-4-8-34-21-9-14-5-6-27-13-18(24(29)30)20(28)12-19(27)15(14)10-16(21)17-11-22(32-2)25-26-23(17)33-3/h9-13H,4-8H2,1-3H3,(H,29,30)
InChIKeyKTAHGBRVYUHRTL-UHFFFAOYSA-N
XLogP2.66
TPSA122.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-(3-methoxypropoxy)-10-(4-methylphenyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 142624576
10-(2-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 142624530
10-(5-ethyl-1,3,4-oxadiazol-2-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139336255
9-(3-methoxypropoxy)-10-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;2-methylpropane
CID 142624459
9-(3-methoxypropoxy)-2-oxo-10-pyrrolidin-1-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139336264
9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118279142
2-oxo-9,10-dipropoxy-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251775
9-[3-(4-carboxyphenyl)propoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 170602227
(6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328846
10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 138692243
10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 144959410
6-tert-butyl-9-(3-methoxypropoxy)-10-(1,3-oxazol-5-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328667

Frequently Asked Questions

What is the IUPAC name of 10-(3,6-dimethoxypyridazin-4-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 10-(3,6-dimethoxypyridazin-4-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 139336092) is 10-(3,6-dimethoxypyridazin-4-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 10-(3,6-dimethoxypyridazin-4-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 10-(3,6-dimethoxypyridazin-4-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COCCCOc1cc2c(cc1-c1cc(OC)nnc1OC)-c1cc(=O)c(C(=O)O)cn1CC2.
What is the InChIKey of 10-(3,6-dimethoxypyridazin-4-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is KTAHGBRVYUHRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7/c1-31-7-4-8-34-21-9-14-5-6-27-13-18(24(29)30)20(28)12-19(27)15(14)10-16(21)17-11-22(32-2)25-26-23(17)33-3/h9-13H,4-8H2,1-3H3,(H,29,30).
What are the key properties of 10-(3,6-dimethoxypyridazin-4-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
10-(3,6-dimethoxypyridazin-4-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 467.48 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,6-dimethoxypyridazin-4-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 139336092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).