[2-hydroxy-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate

C21H20N2O5 — CID 143485015

IUPAC[2-hydroxy-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate
SMILESCCCC(=O)OCc1c(CO)cc2n(c1=O)Cc1cc3cc(O)ccc3nc1-2
InChIInChI=1S/C21H20N2O5/c1-2-3-19(26)28-11-16-14(10-24)8-18-20-13(9-23(18)21(16)27)6-12-7-15(25)4-5-17(12)22-20/h4-8,24-25H,2-3,9-11H2,1H3
InChIKeyMTKKOVWQOHGYNV-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.47
Rot. Bonds5

About [2-hydroxy-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate

[2-hydroxy-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate (PubChem CID 143485015) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-hydroxy-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate.

Molecular Properties

Compound Name[2-hydroxy-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate
PubChem CID143485015
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[2-hydroxy-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate
SMILESCCCC(=O)OCc1c(CO)cc2n(c1=O)Cc1cc3cc(O)ccc3nc1-2
InChIInChI=1S/C21H20N2O5/c1-2-3-19(26)28-11-16-14(10-24)8-18-20-13(9-23(18)21(16)27)6-12-7-15(25)4-5-17(12)22-20/h4-8,24-25H,2-3,9-11H2,1H3
InChIKeyMTKKOVWQOHGYNV-UHFFFAOYSA-N
XLogP2.47
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(9-oxo-7-propyl-11H-indolizino[1,2-b]quinolin-8-yl)methyl acetate
CID 67513160
disodium;2-hydroxy-2-[2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate
CID 53463210
[2-hydroxy-7-[(1R)-1-hydroxyethyl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate
CID 146416809
ethane;2-hydroxy-2-[2-hydroxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde
CID 145495911
5-ethyl-5,16-dihydroxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione
CID 10450406
[(19S)-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] pentanoate
CID 118246578
tert-butyl 8-(acetyloxymethyl)-12-ethyl-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinoline-2-carboxylate
CID 166986860
3-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]pentanoic acid
CID 178167119
(19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl) 2-aminopropanoate
CID 123382119
(2R)-2-[8-(acetyloxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid
CID 71479730
19-ethyl-7-hydroxy-19-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 143485013
ethyl-(7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl)phosphinous acid
CID 176554330

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate?
The IUPAC name of [2-hydroxy-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate (CID 143485015) is [2-hydroxy-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate.
What is the SMILES notation for [2-hydroxy-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate?
The canonical SMILES for [2-hydroxy-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate is CCCC(=O)OCc1c(CO)cc2n(c1=O)Cc1cc3cc(O)ccc3nc1-2.
What is the InChIKey of [2-hydroxy-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate?
The InChIKey is MTKKOVWQOHGYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-2-3-19(26)28-11-16-14(10-24)8-18-20-13(9-23(18)21(16)27)6-12-7-15(25)4-5-17(12)22-20/h4-8,24-25H,2-3,9-11H2,1H3.
What are the key properties of [2-hydroxy-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate?
[2-hydroxy-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate has a molecular weight of 380.40 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate is sourced from PubChem (CID 143485015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).