[2-bromo-12-(methoxymethyl)-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane

C22H23BrN2O5 — CID 171092224

IUPAC[2-bromo-12-(methoxymethyl)-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane
SMILESCC.COCc1c2c(nc3ccc(Br)cc13)-c1cc(C)c(COC(=O)O)c(=O)n1C2
InChIInChI=1S/C20H17BrN2O5.C2H6/c1-10-5-17-18-13(7-23(17)19(24)14(10)9-28-20(25)26)15(8-27-2)12-6-11(21)3-4-16(12)22-18;1-2/h3-6H,7-9H2,1-2H3,(H,25,26);1-2H3
InChIKeyUGZNWZWJRFSTTD-UHFFFAOYSA-N
MW475.34 g/mol
LogP4.86
Rot. Bonds4

About [2-bromo-12-(methoxymethyl)-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane

[2-bromo-12-(methoxymethyl)-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane (PubChem CID 171092224) has the molecular formula C22H23BrN2O5 and a molecular weight of 475.34 g/mol. Its IUPAC name is [2-bromo-12-(methoxymethyl)-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane.

Molecular Properties

Compound Name[2-bromo-12-(methoxymethyl)-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane
PubChem CID171092224
Molecular FormulaC22H23BrN2O5
Molecular Weight475.34 g/mol
Exact Mass474.08
IUPAC Name[2-bromo-12-(methoxymethyl)-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane
SMILESCC.COCc1c2c(nc3ccc(Br)cc13)-c1cc(C)c(COC(=O)O)c(=O)n1C2
InChIInChI=1S/C20H17BrN2O5.C2H6/c1-10-5-17-18-13(7-23(17)19(24)14(10)9-28-20(25)26)15(8-27-2)12-6-11(21)3-4-16(12)22-18;1-2/h3-6H,7-9H2,1-2H3,(H,25,26);1-2H3
InChIKeyUGZNWZWJRFSTTD-UHFFFAOYSA-N
XLogP4.86
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(12-ethyl-2-hydroxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl (2R)-2-methoxypropanoate
CID 71032210
ethane;(12-ethyl-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl propanoate
CID 163276518
[12-[2-[acetyl(propan-2-yl)amino]ethyl]-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate
CID 155215692
[12-[[(4-aminophenyl)methylcarbamoylamino]methyl]-3-fluoro-2-methoxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane
CID 176986781
[12-[[(4-aminophenyl)methylsulfanylamino]methyl]-3-fluoro-2,7-dimethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate
CID 171520914
[2-amino-12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane
CID 166138609
ethane;(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;2-propan-2-ylsulfanylethanamine
CID 171831143
12-ethyl-2-methoxy-8-(methoxymethyl)-7-propyl-11H-indolizino[1,2-b]quinolin-9-one
CID 165146233
2-amino-3-fluoro-12-[[5-hydroxypentyl(methyl)amino]methyl]-8-(methoxymethyl)-7-methyl-11H-indolizino[1,2-b]quinolin-9-one;ethane;formic acid
CID 171520939
2-amino-N-[[7-(1-hydroxy-2-oxoethyl)-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-12-yl]methyl]acetamide
CID 168986491
[12-[[amino-[(Z)-2-amino-3-[(2-aminoacetyl)amino]-3-methylbut-1-enyl]amino]methyl]-3-fluoro-2,7-dimethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate
CID 172619933
[12-ethyl-2-hydroxy-7-(1-hydroxyethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate
CID 153350098

Frequently Asked Questions

What is the IUPAC name of [2-bromo-12-(methoxymethyl)-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane?
The IUPAC name of [2-bromo-12-(methoxymethyl)-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane (CID 171092224) is [2-bromo-12-(methoxymethyl)-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane.
What is the SMILES notation for [2-bromo-12-(methoxymethyl)-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane?
The canonical SMILES for [2-bromo-12-(methoxymethyl)-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane is CC.COCc1c2c(nc3ccc(Br)cc13)-c1cc(C)c(COC(=O)O)c(=O)n1C2.
What is the InChIKey of [2-bromo-12-(methoxymethyl)-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane?
The InChIKey is UGZNWZWJRFSTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O5.C2H6/c1-10-5-17-18-13(7-23(17)19(24)14(10)9-28-20(25)26)15(8-27-2)12-6-11(21)3-4-16(12)22-18;1-2/h3-6H,7-9H2,1-2H3,(H,25,26);1-2H3.
What are the key properties of [2-bromo-12-(methoxymethyl)-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane?
[2-bromo-12-(methoxymethyl)-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane has a molecular weight of 475.34 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-12-(methoxymethyl)-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane is sourced from PubChem (CID 171092224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).