10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C21H23NO7 — CID 138692243

IUPAC10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCC1(COc2cc3c(cc2OC)-c2cc(=O)c(C(=O)O)cn2CC3)COC1
InChIInChI=1S/C21H23NO7/c1-26-9-21(10-28-11-21)12-29-19-5-13-3-4-22-8-15(20(24)25)17(23)7-16(22)14(13)6-18(19)27-2/h5-8H,3-4,9-12H2,1-2H3,(H,24,25)
InChIKeyDIDNHUSCGLPLPH-UHFFFAOYSA-N
MW401.42 g/mol
LogP1.82
Rot. Bonds7

About 10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 138692243) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is 10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID138692243
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCC1(COc2cc3c(cc2OC)-c2cc(=O)c(C(=O)O)cn2CC3)COC1
InChIInChI=1S/C21H23NO7/c1-26-9-21(10-28-11-21)12-29-19-5-13-3-4-22-8-15(20(24)25)17(23)7-16(22)14(13)6-18(19)27-2/h5-8H,3-4,9-12H2,1-2H3,(H,24,25)
InChIKeyDIDNHUSCGLPLPH-UHFFFAOYSA-N
XLogP1.82
TPSA96.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid with MolForge

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Related Compounds

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
ethyl 6-tert-butyl-10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134224036
9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,3'-oxetane]-3-carboxylic acid
CID 142415746
(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
ethane;ethyl 10-methoxy-9-[(3-methoxycyclobutyl)methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate;propane
CID 145449973
9-(3-methoxypropoxy)-2-oxo-10-pyrrolidin-1-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139336264
6-methoxy-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid
CID 146180846
sodium;ethyl 9-hydroxy-10-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate;ethyl 10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate;methane;10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;[3-(methoxymethyl)oxetan-3-yl]methyl methanesulfonate;hydroxide
CID 159455935
9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118279142
9-(3-methoxypropoxy)-10-(4-methylphenyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 142624576
9-(3-methoxypropoxy)-10-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;2-methylpropane
CID 142624459

Frequently Asked Questions

What is the IUPAC name of 10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 138692243) is 10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COCC1(COc2cc3c(cc2OC)-c2cc(=O)c(C(=O)O)cn2CC3)COC1.
What is the InChIKey of 10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is DIDNHUSCGLPLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7/c1-26-9-21(10-28-11-21)12-29-19-5-13-3-4-22-8-15(20(24)25)17(23)7-16(22)14(13)6-18(19)27-2/h5-8H,3-4,9-12H2,1-2H3,(H,24,25).
What are the key properties of 10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 401.42 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 138692243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).