tert-butyl 8-(acetyloxymethyl)-12-ethyl-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinoline-2-carboxylate

C26H28N2O6 — CID 166986860

IUPACtert-butyl 8-(acetyloxymethyl)-12-ethyl-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinoline-2-carboxylate
SMILESCCc1c2c(nc3ccc(C(=O)OC(C)(C)C)cc13)-c1cc(CO)c(COC(C)=O)c(=O)n1C2
InChIInChI=1S/C26H28N2O6/c1-6-17-18-9-15(25(32)34-26(3,4)5)7-8-21(18)27-23-19(17)11-28-22(23)10-16(12-29)20(24(28)31)13-33-14(2)30/h7-10,29H,6,11-13H2,1-5H3
InChIKeyBJCBSYINEZWAAS-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.50
Rot. Bonds5

About tert-butyl 8-(acetyloxymethyl)-12-ethyl-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinoline-2-carboxylate

tert-butyl 8-(acetyloxymethyl)-12-ethyl-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinoline-2-carboxylate (PubChem CID 166986860) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is tert-butyl 8-(acetyloxymethyl)-12-ethyl-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(acetyloxymethyl)-12-ethyl-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinoline-2-carboxylate
PubChem CID166986860
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Nametert-butyl 8-(acetyloxymethyl)-12-ethyl-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinoline-2-carboxylate
SMILESCCc1c2c(nc3ccc(C(=O)OC(C)(C)C)cc13)-c1cc(CO)c(COC(C)=O)c(=O)n1C2
InChIInChI=1S/C26H28N2O6/c1-6-17-18-9-15(25(32)34-26(3,4)5)7-8-21(18)27-23-19(17)11-28-22(23)10-16(12-29)20(24(28)31)13-33-14(2)30/h7-10,29H,6,11-13H2,1-5H3
InChIKeyBJCBSYINEZWAAS-UHFFFAOYSA-N
XLogP3.50
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 8-(acetyloxymethyl)-12-ethyl-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinoline-2-carboxylate with MolForge

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Related Compounds

(12-ethyl-7-methoxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl acetate
CID 171621749
tert-butyl 3-[12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-3-hydroxypentanoate
CID 10600210
12-ethyl-2-methoxy-8-(methoxymethyl)-7-propyl-11H-indolizino[1,2-b]quinolin-9-one
CID 165146233
ethane;(12-ethyl-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl propanoate
CID 163276518
(12-ethyl-2-hydroxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl (2R)-2-methoxypropanoate
CID 71032210
[2-hydroxy-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate
CID 143485015
methyl 7-chloro-10-ethyl-14-oxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20),16,18-nonaene-19-carboxylate
CID 25022601
tert-butyl [12-ethyl-8-(hydroxymethyl)-7-[1-(4-nitrophenoxy)carbonyloxypropyl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] carbonate
CID 138526321
(9-oxo-7-propyl-11H-indolizino[1,2-b]quinolin-8-yl)methyl acetate
CID 67513160
[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbamate
CID 139468397
(19R)-10,19-diethyl-7,19-dihydroxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 159015212
[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 tert-butyl 8-(acetyloxymethyl)-12-ethyl-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinoline-2-carboxylate?
The IUPAC name of tert-butyl 8-(acetyloxymethyl)-12-ethyl-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinoline-2-carboxylate (CID 166986860) is tert-butyl 8-(acetyloxymethyl)-12-ethyl-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 8-(acetyloxymethyl)-12-ethyl-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinoline-2-carboxylate?
The canonical SMILES for tert-butyl 8-(acetyloxymethyl)-12-ethyl-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinoline-2-carboxylate is CCc1c2c(nc3ccc(C(=O)OC(C)(C)C)cc13)-c1cc(CO)c(COC(C)=O)c(=O)n1C2.
What is the InChIKey of tert-butyl 8-(acetyloxymethyl)-12-ethyl-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinoline-2-carboxylate?
The InChIKey is BJCBSYINEZWAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-6-17-18-9-15(25(32)34-26(3,4)5)7-8-21(18)27-23-19(17)11-28-22(23)10-16(12-29)20(24(28)31)13-33-14(2)30/h7-10,29H,6,11-13H2,1-5H3.
What are the key properties of tert-butyl 8-(acetyloxymethyl)-12-ethyl-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinoline-2-carboxylate?
tert-butyl 8-(acetyloxymethyl)-12-ethyl-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinoline-2-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(acetyloxymethyl)-12-ethyl-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinoline-2-carboxylate is sourced from PubChem (CID 166986860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).