10-methoxy-9-(3-methoxypropoxy)-6-(2-methylpropyl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid

C22H28N2O6 — CID 126510080

IUPAC10-methoxy-9-(3-methoxypropoxy)-6-(2-methylpropyl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1N(CC(C)C)C2
InChIInChI=1S/C22H28N2O6/c1-14(2)11-23-12-15-8-21(30-7-5-6-28-3)20(29-4)9-16(15)18-10-19(25)17(22(26)27)13-24(18)23/h8-10,13-14H,5-7,11-12H2,1-4H3,(H,26,27)
InChIKeyWMHXWLQJSKIYBR-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.74
Rot. Bonds9

About 10-methoxy-9-(3-methoxypropoxy)-6-(2-methylpropyl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid

10-methoxy-9-(3-methoxypropoxy)-6-(2-methylpropyl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid (PubChem CID 126510080) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 10-methoxy-9-(3-methoxypropoxy)-6-(2-methylpropyl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid.

Molecular Properties

Compound Name10-methoxy-9-(3-methoxypropoxy)-6-(2-methylpropyl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
PubChem CID126510080
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name10-methoxy-9-(3-methoxypropoxy)-6-(2-methylpropyl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1N(CC(C)C)C2
InChIInChI=1S/C22H28N2O6/c1-14(2)11-23-12-15-8-21(30-7-5-6-28-3)20(29-4)9-16(15)18-10-19(25)17(22(26)27)13-24(18)23/h8-10,13-14H,5-7,11-12H2,1-4H3,(H,26,27)
InChIKeyWMHXWLQJSKIYBR-UHFFFAOYSA-N
XLogP2.74
TPSA90.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-cyclobutyl-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251876
6-tert-butyl-9-(3-methoxypropoxy)-10-methyl-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
CID 134223945
(6R)-10-methoxy-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-10-methoxy-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 161380551
10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-phenyl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 122457146
iodo 5-[[10-hydroxy-6-(2-methylpropyl)-2-oxo-3-(oxocarbamoyl)-7H-pyrido[2,1-a]phthalazin-9-yl]oxy]pentanoate
CID 126540110
9-(3-methoxypropoxy)-2-oxo-10-(2-phenoxyethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 138672874
(14S)-10-methoxy-11-(3-methoxypropoxy)-19,19-dimethyl-5-oxo-1,2-diazatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8,10,12-pentaene-4-carboxylic acid
CID 146175313
9,10-dimethoxy-6-(2-methylpropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251729
9-(3-methoxypropoxy)-2-oxo-10-pyrrolidin-1-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139336264
10-chloro-6-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
CID 135296924
ethyl (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 126538627
(6R)-10-methoxy-9-(4-methoxybutyl)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 134425727

Frequently Asked Questions

What is the IUPAC name of 10-methoxy-9-(3-methoxypropoxy)-6-(2-methylpropyl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
The IUPAC name of 10-methoxy-9-(3-methoxypropoxy)-6-(2-methylpropyl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid (CID 126510080) is 10-methoxy-9-(3-methoxypropoxy)-6-(2-methylpropyl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid.
What is the SMILES notation for 10-methoxy-9-(3-methoxypropoxy)-6-(2-methylpropyl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
The canonical SMILES for 10-methoxy-9-(3-methoxypropoxy)-6-(2-methylpropyl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid is COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1N(CC(C)C)C2.
What is the InChIKey of 10-methoxy-9-(3-methoxypropoxy)-6-(2-methylpropyl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
The InChIKey is WMHXWLQJSKIYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-14(2)11-23-12-15-8-21(30-7-5-6-28-3)20(29-4)9-16(15)18-10-19(25)17(22(26)27)13-24(18)23/h8-10,13-14H,5-7,11-12H2,1-4H3,(H,26,27).
What are the key properties of 10-methoxy-9-(3-methoxypropoxy)-6-(2-methylpropyl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
10-methoxy-9-(3-methoxypropoxy)-6-(2-methylpropyl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid has a molecular weight of 416.47 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-9-(3-methoxypropoxy)-6-(2-methylpropyl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid is sourced from PubChem (CID 126510080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).