6-tert-butyl-10-methoxy-9-(4-nitro-4-oxobutoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C23H26N2O8 — CID 144895159

IUPAC6-tert-butyl-10-methoxy-9-(4-nitro-4-oxobutoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOc1cc2c(cc1OCCCC(=O)[N+](=O)[O-])CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C23H26N2O8/c1-23(2,3)20-9-13-8-19(33-7-5-6-21(27)25(30)31)18(32-4)10-14(13)16-11-17(26)15(22(28)29)12-24(16)20/h8,10-12,20H,5-7,9H2,1-4H3,(H,28,29)
InChIKeyRJKLAYWSFRMZJX-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.33
Rot. Bonds7

About 6-tert-butyl-10-methoxy-9-(4-nitro-4-oxobutoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

6-tert-butyl-10-methoxy-9-(4-nitro-4-oxobutoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 144895159) has the molecular formula C23H26N2O8 and a molecular weight of 458.47 g/mol. Its IUPAC name is 6-tert-butyl-10-methoxy-9-(4-nitro-4-oxobutoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-10-methoxy-9-(4-nitro-4-oxobutoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID144895159
Molecular FormulaC23H26N2O8
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Name6-tert-butyl-10-methoxy-9-(4-nitro-4-oxobutoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOc1cc2c(cc1OCCCC(=O)[N+](=O)[O-])CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C23H26N2O8/c1-23(2,3)20-9-13-8-19(33-7-5-6-21(27)25(30)31)18(32-4)10-14(13)16-11-17(26)15(22(28)29)12-24(16)20/h8,10-12,20H,5-7,9H2,1-4H3,(H,28,29)
InChIKeyRJKLAYWSFRMZJX-UHFFFAOYSA-N
XLogP3.33
TPSA137.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6R)-6-tert-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261849
6-tert-butyl-10-methoxy-9-(3-methylsulfonylpropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251799
6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 156689957
(6R)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;dihydrochloride
CID 161258201
10-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-9-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 158838052
9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118252085
ethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134425751
6-tert-butyl-9-heptoxy-10-methoxy-N,2-dioxo-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
CID 134425532
ethyl 6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 142613520
6-tert-butyl-9-(2,5-dimethylpyrazol-3-yl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 142400981
6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328831
9-(5-acetamidopentoxy)-6-tert-butyl-10-methoxy-N,2-dioxo-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
CID 118285521

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-10-methoxy-9-(4-nitro-4-oxobutoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 6-tert-butyl-10-methoxy-9-(4-nitro-4-oxobutoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 144895159) is 6-tert-butyl-10-methoxy-9-(4-nitro-4-oxobutoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-10-methoxy-9-(4-nitro-4-oxobutoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 6-tert-butyl-10-methoxy-9-(4-nitro-4-oxobutoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COc1cc2c(cc1OCCCC(=O)[N+](=O)[O-])CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2.
What is the InChIKey of 6-tert-butyl-10-methoxy-9-(4-nitro-4-oxobutoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is RJKLAYWSFRMZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O8/c1-23(2,3)20-9-13-8-19(33-7-5-6-21(27)25(30)31)18(32-4)10-14(13)16-11-17(26)15(22(28)29)12-24(16)20/h8,10-12,20H,5-7,9H2,1-4H3,(H,28,29).
What are the key properties of 6-tert-butyl-10-methoxy-9-(4-nitro-4-oxobutoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
6-tert-butyl-10-methoxy-9-(4-nitro-4-oxobutoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 458.47 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-10-methoxy-9-(4-nitro-4-oxobutoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 144895159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).