9-bromo-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C18H18BrNO4 — CID 146535093

IUPAC9-bromo-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOc1cc2c(cc1Br)CC(C(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C18H18BrNO4/c1-9(2)14-5-10-4-13(19)17(24-3)6-11(10)15-7-16(21)12(18(22)23)8-20(14)15/h4,6-9,14H,5H2,1-3H3,(H,22,23)
InChIKeyNPWAEDIJZAFVGK-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.74
Rot. Bonds3

About 9-bromo-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

9-bromo-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 146535093) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is 9-bromo-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name9-bromo-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID146535093
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name9-bromo-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOc1cc2c(cc1Br)CC(C(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C18H18BrNO4/c1-9(2)14-5-10-4-13(19)17(24-3)6-11(10)15-7-16(21)12(18(22)23)8-20(14)15/h4,6-9,14H,5H2,1-3H3,(H,22,23)
InChIKeyNPWAEDIJZAFVGK-UHFFFAOYSA-N
XLogP3.74
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9,10-dimethoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251739
10-methoxy-2-oxo-9-(6-oxo-2-azaspiro[3.3]heptan-2-yl)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 155675837
(6R)-10-methoxy-9-(4-methoxybutyl)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 134425727
(6S)-9-[2-(4-carboxyphenyl)ethoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 170602223
9-(6,10-dioxo-2-azaspiro[4.5]decan-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 175080938
10-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251877
9-(3-methoxypropoxy)-2-oxo-10-(2-phenoxyethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 138672874
9,10-dimethoxy-6-(2-methylpropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251729
(6S)-9-[[3-(butoxymethyl)oxetan-3-yl]methoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 134223980
10-(1-hydroxycyclopropyl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 138672366
ethyl 10-bromo-9-hydroxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 150609901
ethyl (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 126538627

Frequently Asked Questions

What is the IUPAC name of 9-bromo-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 9-bromo-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 146535093) is 9-bromo-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 9-bromo-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 9-bromo-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COc1cc2c(cc1Br)CC(C(C)C)n1cc(C(=O)O)c(=O)cc1-2.
What is the InChIKey of 9-bromo-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is NPWAEDIJZAFVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-9(2)14-5-10-4-13(19)17(24-3)6-11(10)15-7-16(21)12(18(22)23)8-20(14)15/h4,6-9,14H,5H2,1-3H3,(H,22,23).
What are the key properties of 9-bromo-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
9-bromo-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 392.25 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 146535093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).