[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-10-methoxy-1-methyl-4-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]methanesulfonic acid

C21H25NO8S — CID 162768829

IUPAC[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-10-methoxy-1-methyl-4-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]methanesulfonic acid
SMILESCOc1cc2c(cc1CS(=O)(=O)O)CCn1c-2c(C)c(OC[C@@H]2COCCO2)cc1=O
InChIInChI=1S/C21H25NO8S/c1-13-18(30-11-16-10-28-5-6-29-16)9-20(23)22-4-3-14-7-15(12-31(24,25)26)19(27-2)8-17(14)21(13)22/h7-9,16H,3-6,10-12H2,1-2H3,(H,24,25,26)/t16-/m0/s1
InChIKeyCTWRBKALUXQMMV-INIZCTEOSA-N
MW451.50 g/mol
LogP1.57
Rot. Bonds6

About [2-[[(2S)-1,4-dioxan-2-yl]methoxy]-10-methoxy-1-methyl-4-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]methanesulfonic acid

[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-10-methoxy-1-methyl-4-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]methanesulfonic acid (PubChem CID 162768829) has the molecular formula C21H25NO8S and a molecular weight of 451.50 g/mol. Its IUPAC name is [2-[[(2S)-1,4-dioxan-2-yl]methoxy]-10-methoxy-1-methyl-4-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]methanesulfonic acid.

Molecular Properties

Compound Name[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-10-methoxy-1-methyl-4-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]methanesulfonic acid
PubChem CID162768829
Molecular FormulaC21H25NO8S
Molecular Weight451.50 g/mol
Exact Mass451.13
IUPAC Name[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-10-methoxy-1-methyl-4-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]methanesulfonic acid
SMILESCOc1cc2c(cc1CS(=O)(=O)O)CCn1c-2c(C)c(OC[C@@H]2COCCO2)cc1=O
InChIInChI=1S/C21H25NO8S/c1-13-18(30-11-16-10-28-5-6-29-16)9-20(23)22-4-3-14-7-15(12-31(24,25)26)19(27-2)8-17(14)21(13)22/h7-9,16H,3-6,10-12H2,1-2H3,(H,24,25,26)/t16-/m0/s1
InChIKeyCTWRBKALUXQMMV-INIZCTEOSA-N
XLogP1.57
TPSA113.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1,4-dioxan-2-yl]methoxy]-10-methoxy-1-methyl-4-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]methanesulfonic acid?
The IUPAC name of [2-[[(2S)-1,4-dioxan-2-yl]methoxy]-10-methoxy-1-methyl-4-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]methanesulfonic acid (CID 162768829) is [2-[[(2S)-1,4-dioxan-2-yl]methoxy]-10-methoxy-1-methyl-4-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]methanesulfonic acid.
What is the SMILES notation for [2-[[(2S)-1,4-dioxan-2-yl]methoxy]-10-methoxy-1-methyl-4-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]methanesulfonic acid?
The canonical SMILES for [2-[[(2S)-1,4-dioxan-2-yl]methoxy]-10-methoxy-1-methyl-4-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]methanesulfonic acid is COc1cc2c(cc1CS(=O)(=O)O)CCn1c-2c(C)c(OC[C@@H]2COCCO2)cc1=O.
What is the InChIKey of [2-[[(2S)-1,4-dioxan-2-yl]methoxy]-10-methoxy-1-methyl-4-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]methanesulfonic acid?
The InChIKey is CTWRBKALUXQMMV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25NO8S/c1-13-18(30-11-16-10-28-5-6-29-16)9-20(23)22-4-3-14-7-15(12-31(24,25)26)19(27-2)8-17(14)21(13)22/h7-9,16H,3-6,10-12H2,1-2H3,(H,24,25,26)/t16-/m0/s1.
What are the key properties of [2-[[(2S)-1,4-dioxan-2-yl]methoxy]-10-methoxy-1-methyl-4-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]methanesulfonic acid?
[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-10-methoxy-1-methyl-4-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]methanesulfonic acid has a molecular weight of 451.50 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-1,4-dioxan-2-yl]methoxy]-10-methoxy-1-methyl-4-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]methanesulfonic acid is sourced from PubChem (CID 162768829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).