tert-butyl 3-[12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-3-hydroxypentanoate

C27H32N2O5 — CID 10600210

IUPACtert-butyl 3-[12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-3-hydroxypentanoate
SMILESCCc1c2c(nc3ccccc13)-c1cc(C(O)(CC)CC(=O)OC(C)(C)C)c(CO)c(=O)n1C2
InChIInChI=1S/C27H32N2O5/c1-6-16-17-10-8-9-11-21(17)28-24-18(16)14-29-22(24)12-20(19(15-30)25(29)32)27(33,7-2)13-23(31)34-26(3,4)5/h8-12,30,33H,6-7,13-15H2,1-5H3
InChIKeyRBQBFJKKMPMKMR-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.81
Rot. Bonds6

About tert-butyl 3-[12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-3-hydroxypentanoate

tert-butyl 3-[12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-3-hydroxypentanoate (PubChem CID 10600210) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is tert-butyl 3-[12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-3-hydroxypentanoate.

Molecular Properties

Compound Nametert-butyl 3-[12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-3-hydroxypentanoate
PubChem CID10600210
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Nametert-butyl 3-[12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-3-hydroxypentanoate
SMILESCCc1c2c(nc3ccccc13)-c1cc(C(O)(CC)CC(=O)OC(C)(C)C)c(CO)c(=O)n1C2
InChIInChI=1S/C27H32N2O5/c1-6-16-17-10-8-9-11-21(17)28-24-18(16)14-29-22(24)12-20(19(15-30)25(29)32)27(33,7-2)13-23(31)34-26(3,4)5/h8-12,30,33H,6-7,13-15H2,1-5H3
InChIKeyRBQBFJKKMPMKMR-UHFFFAOYSA-N
XLogP3.81
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-3-hydroxypentanoate with MolForge

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Related Compounds

12-ethyl-8-(methoxymethyl)-7-(1-methoxy-2-methylbutan-2-yl)-11H-indolizino[1,2-b]quinolin-9-one
CID 155108656
ethane;(12-ethyl-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl propanoate
CID 163276518
tert-butyl 8-(acetyloxymethyl)-12-ethyl-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinoline-2-carboxylate
CID 166986860
(12-ethyl-7-methoxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl acetate
CID 171621749
[(19S)-10-ethyl-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] acetate
CID 171621945
17-amino-10,19-diethyl-19-hydroxy-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 85153355
2-[1-amino-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoate
CID 91929323
[(19R)-10,19-diethyl-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] acetate
CID 167261096
[7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 4-fluorobenzoate
CID 10348329
20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione;3-hydroxy-3-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]pentanoate;hydrate
CID 169429229
[(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
[7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 3-chlorobenzoate
CID 11758326

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-3-hydroxypentanoate?
The IUPAC name of tert-butyl 3-[12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-3-hydroxypentanoate (CID 10600210) is tert-butyl 3-[12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-3-hydroxypentanoate.
What is the SMILES notation for tert-butyl 3-[12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-3-hydroxypentanoate?
The canonical SMILES for tert-butyl 3-[12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-3-hydroxypentanoate is CCc1c2c(nc3ccccc13)-c1cc(C(O)(CC)CC(=O)OC(C)(C)C)c(CO)c(=O)n1C2.
What is the InChIKey of tert-butyl 3-[12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-3-hydroxypentanoate?
The InChIKey is RBQBFJKKMPMKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-6-16-17-10-8-9-11-21(17)28-24-18(16)14-29-22(24)12-20(19(15-30)25(29)32)27(33,7-2)13-23(31)34-26(3,4)5/h8-12,30,33H,6-7,13-15H2,1-5H3.
What are the key properties of tert-butyl 3-[12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-3-hydroxypentanoate?
tert-butyl 3-[12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-3-hydroxypentanoate has a molecular weight of 464.56 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-3-hydroxypentanoate is sourced from PubChem (CID 10600210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).