ethane;8-(hydroxymethyl)-7-(1-hydroxy-2-oxopropyl)-12-methyl-11H-indolizino[1,2-b]quinolin-9-one

C28H42N2O4 — CID 177022472

IUPACethane;8-(hydroxymethyl)-7-(1-hydroxy-2-oxopropyl)-12-methyl-11H-indolizino[1,2-b]quinolin-9-one
SMILESCC.CC.CC.CC.CC(=O)C(O)c1cc2n(c(=O)c1CO)Cc1c-2nc2ccccc2c1C
InChIInChI=1S/C20H18N2O4.4C2H6/c1-10-12-5-3-4-6-16(12)21-18-14(10)8-22-17(18)7-13(19(25)11(2)24)15(9-23)20(22)26;4*1-2/h3-7,19,23,25H,8-9H2,1-2H3;4*1-2H3
InChIKeyWOTKIVCJUMZEBC-UHFFFAOYSA-N
MW470.65 g/mol
LogP5.95
Rot. Bonds3

About ethane;8-(hydroxymethyl)-7-(1-hydroxy-2-oxopropyl)-12-methyl-11H-indolizino[1,2-b]quinolin-9-one

ethane;8-(hydroxymethyl)-7-(1-hydroxy-2-oxopropyl)-12-methyl-11H-indolizino[1,2-b]quinolin-9-one (PubChem CID 177022472) has the molecular formula C28H42N2O4 and a molecular weight of 470.65 g/mol. Its IUPAC name is ethane;8-(hydroxymethyl)-7-(1-hydroxy-2-oxopropyl)-12-methyl-11H-indolizino[1,2-b]quinolin-9-one.

Molecular Properties

Compound Nameethane;8-(hydroxymethyl)-7-(1-hydroxy-2-oxopropyl)-12-methyl-11H-indolizino[1,2-b]quinolin-9-one
PubChem CID177022472
Molecular FormulaC28H42N2O4
Molecular Weight470.65 g/mol
Exact Mass470.31
IUPAC Nameethane;8-(hydroxymethyl)-7-(1-hydroxy-2-oxopropyl)-12-methyl-11H-indolizino[1,2-b]quinolin-9-one
SMILESCC.CC.CC.CC.CC(=O)C(O)c1cc2n(c(=O)c1CO)Cc1c-2nc2ccccc2c1C
InChIInChI=1S/C20H18N2O4.4C2H6/c1-10-12-5-3-4-6-16(12)21-18-14(10)8-22-17(18)7-13(19(25)11(2)24)15(9-23)20(22)26;4*1-2/h3-7,19,23,25H,8-9H2,1-2H3;4*1-2H3
InChIKeyWOTKIVCJUMZEBC-UHFFFAOYSA-N
XLogP5.95
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8,12-dimethyl-7,11-dihydroindolizino[1,2-b]quinolin-7-id-9-one;yttrium
CID 58756407
3-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]pentanoic acid
CID 178167119
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
(19S)-19-(3-bromo-2-oxopentyl)-19-ethyl-10-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 143450140
(12-ethyl-7-methoxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl acetate
CID 171621749
10-[(dimethylamino)methyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one
CID 24949391
tert-butyl 3-[12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-3-hydroxypentanoate
CID 10600210
[12-ethyl-2-hydroxy-7-(1-hydroxyethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate
CID 153350098
[(19S)-19-ethyl-10-(hydroxymethyl)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 5-bromopentanoate
CID 58869994
2-hydroxy-2-[12-[[2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxymethyl]-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde
CID 143450154
N-[2-[(19S)-19-hydroxy-19-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl]-N-propan-2-ylacetamide
CID 139295241

Frequently Asked Questions

What is the IUPAC name of ethane;8-(hydroxymethyl)-7-(1-hydroxy-2-oxopropyl)-12-methyl-11H-indolizino[1,2-b]quinolin-9-one?
The IUPAC name of ethane;8-(hydroxymethyl)-7-(1-hydroxy-2-oxopropyl)-12-methyl-11H-indolizino[1,2-b]quinolin-9-one (CID 177022472) is ethane;8-(hydroxymethyl)-7-(1-hydroxy-2-oxopropyl)-12-methyl-11H-indolizino[1,2-b]quinolin-9-one.
What is the SMILES notation for ethane;8-(hydroxymethyl)-7-(1-hydroxy-2-oxopropyl)-12-methyl-11H-indolizino[1,2-b]quinolin-9-one?
The canonical SMILES for ethane;8-(hydroxymethyl)-7-(1-hydroxy-2-oxopropyl)-12-methyl-11H-indolizino[1,2-b]quinolin-9-one is CC.CC.CC.CC.CC(=O)C(O)c1cc2n(c(=O)c1CO)Cc1c-2nc2ccccc2c1C.
What is the InChIKey of ethane;8-(hydroxymethyl)-7-(1-hydroxy-2-oxopropyl)-12-methyl-11H-indolizino[1,2-b]quinolin-9-one?
The InChIKey is WOTKIVCJUMZEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4.4C2H6/c1-10-12-5-3-4-6-16(12)21-18-14(10)8-22-17(18)7-13(19(25)11(2)24)15(9-23)20(22)26;4*1-2/h3-7,19,23,25H,8-9H2,1-2H3;4*1-2H3.
What are the key properties of ethane;8-(hydroxymethyl)-7-(1-hydroxy-2-oxopropyl)-12-methyl-11H-indolizino[1,2-b]quinolin-9-one?
ethane;8-(hydroxymethyl)-7-(1-hydroxy-2-oxopropyl)-12-methyl-11H-indolizino[1,2-b]quinolin-9-one has a molecular weight of 470.65 g/mol, XLogP of 5.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-(hydroxymethyl)-7-(1-hydroxy-2-oxopropyl)-12-methyl-11H-indolizino[1,2-b]quinolin-9-one is sourced from PubChem (CID 177022472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).