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

C22H28N2O5 — CID 134223945

IUPAC6-tert-butyl-9-(3-methoxypropoxy)-10-methyl-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1C)-c1cc(=O)c(C(=O)O)cn1N(C(C)(C)C)C2
InChIInChI=1S/C22H28N2O5/c1-14-9-16-15(10-20(14)29-8-6-7-28-5)12-24(22(2,3)4)23-13-17(21(26)27)19(25)11-18(16)23/h9-11,13H,6-8,12H2,1-5H3,(H,26,27)
InChIKeyVNHUXFGIRMCOMN-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.19
Rot. Bonds6

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

6-tert-butyl-9-(3-methoxypropoxy)-10-methyl-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid (PubChem CID 134223945) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 6-tert-butyl-9-(3-methoxypropoxy)-10-methyl-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-9-(3-methoxypropoxy)-10-methyl-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
PubChem CID134223945
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name6-tert-butyl-9-(3-methoxypropoxy)-10-methyl-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1C)-c1cc(=O)c(C(=O)O)cn1N(C(C)(C)C)C2
InChIInChI=1S/C22H28N2O5/c1-14-9-16-15(10-20(14)29-8-6-7-28-5)12-24(22(2,3)4)23-13-17(21(26)27)19(25)11-18(16)23/h9-11,13H,6-8,12H2,1-5H3,(H,26,27)
InChIKeyVNHUXFGIRMCOMN-UHFFFAOYSA-N
XLogP3.19
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 6-tert-butyl-10-hydroxy-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate
CID 142409234
ethyl 10-ethoxy-9-(3-methoxypropoxy)-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate
CID 135296934
10-methoxy-9-(3-methoxypropoxy)-6-(2-methylpropyl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
CID 126510080
10-chloro-6-(2-methylbutan-2-yl)-9-[3-(oxetan-3-yloxy)propoxy]-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
CID 135296977
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
9-(3-methoxypropoxy)-10-(4-methylphenyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 142624576
(7R)-3-(3-methoxypropoxy)-2-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462332
(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
3-acetyl-6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-7H-pyrido[2,1-a]phthalazin-2-one;3-acetyl-6-tert-butyl-10-methoxy-9-(3-methoxypropoxy)-7H-pyrido[2,1-a]phthalazin-2-one;3-acetyl-10-chloro-6-(1,1-difluoro-2-methylpropan-2-yl)-1-fluoro-9-(3-methoxypropoxy)-7H-pyrido[2,1-a]phthalazin-2-one;3-acetyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one;3-acetyl-6-(1,1-difluoro-2-methylpropan-2-yl)-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-7H-pyrido[2,1-a]phthalazin-2-one;3-acetyl-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one
CID 162257976
(6R)-10-chloro-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261887
6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328831

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-9-(3-methoxypropoxy)-10-methyl-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
The IUPAC name of 6-tert-butyl-9-(3-methoxypropoxy)-10-methyl-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid (CID 134223945) is 6-tert-butyl-9-(3-methoxypropoxy)-10-methyl-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-9-(3-methoxypropoxy)-10-methyl-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
The canonical SMILES for 6-tert-butyl-9-(3-methoxypropoxy)-10-methyl-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid is COCCCOc1cc2c(cc1C)-c1cc(=O)c(C(=O)O)cn1N(C(C)(C)C)C2.
What is the InChIKey of 6-tert-butyl-9-(3-methoxypropoxy)-10-methyl-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
The InChIKey is VNHUXFGIRMCOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-14-9-16-15(10-20(14)29-8-6-7-28-5)12-24(22(2,3)4)23-13-17(21(26)27)19(25)11-18(16)23/h9-11,13H,6-8,12H2,1-5H3,(H,26,27).
What are the key properties of 6-tert-butyl-9-(3-methoxypropoxy)-10-methyl-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
6-tert-butyl-9-(3-methoxypropoxy)-10-methyl-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-9-(3-methoxypropoxy)-10-methyl-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid is sourced from PubChem (CID 134223945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).