2-[1-amino-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoate

C20H18N3O5- — CID 91929323

IUPAC2-[1-amino-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoate
SMILESCCC(O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3c(N)cccc3nc1-2
InChIInChI=1S/C20H19N3O5/c1-2-20(28,19(26)27)13-7-16-17-10(8-23(16)18(25)12(13)9-24)6-11-14(21)4-3-5-15(11)22-17/h3-7,24,28H,2,8-9,21H2,1H3,(H,26,27)/p-1
InChIKeyMHKQCKWRWFVLGF-UHFFFAOYSA-M
MW380.38 g/mol
LogP-0.15
Rot. Bonds4

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

2-[1-amino-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoate (PubChem CID 91929323) has the molecular formula C20H18N3O5- and a molecular weight of 380.38 g/mol. Its IUPAC name is 2-[1-amino-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoate.

Molecular Properties

Compound Name2-[1-amino-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoate
PubChem CID91929323
Molecular FormulaC20H18N3O5-
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Name2-[1-amino-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoate
SMILESCCC(O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3c(N)cccc3nc1-2
InChIInChI=1S/C20H19N3O5/c1-2-20(28,19(26)27)13-7-16-17-10(8-23(16)18(25)12(13)9-24)6-11-14(21)4-3-5-15(11)22-17/h3-7,24,28H,2,8-9,21H2,1H3,(H,26,27)/p-1
InChIKeyMHKQCKWRWFVLGF-UHFFFAOYSA-M
XLogP-0.15
TPSA141.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

disodium;2-hydroxy-2-[2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate
CID 53463210
(2R)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid
CID 100946428
(2R)-2-[[(2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoyl]amino]propanoic acid
CID 46180589
(2R)-2-[8-(acetyloxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid
CID 71479730
(2S)-2-[6-amino-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid
CID 51356272
tert-butyl 3-[12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-3-hydroxypentanoate
CID 10600210
[(19R)-8-amino-19-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] 3-aminopropanoate
CID 10137768
3-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]pentanoic acid
CID 178167119
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)-8-amino-19-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] 2-(dimethylamino)acetate
CID 11969928
[7-[(2R)-1-cyano-2-hydroxybutan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl acetate;ethane
CID 142026327
[2-hydroxy-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate
CID 143485015

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoate?
The IUPAC name of 2-[1-amino-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoate (CID 91929323) is 2-[1-amino-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoate.
What is the SMILES notation for 2-[1-amino-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoate?
The canonical SMILES for 2-[1-amino-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoate is CCC(O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3c(N)cccc3nc1-2.
What is the InChIKey of 2-[1-amino-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoate?
The InChIKey is MHKQCKWRWFVLGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N3O5/c1-2-20(28,19(26)27)13-7-16-17-10(8-23(16)18(25)12(13)9-24)6-11-14(21)4-3-5-15(11)22-17/h3-7,24,28H,2,8-9,21H2,1H3,(H,26,27)/p-1.
What are the key properties of 2-[1-amino-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoate?
2-[1-amino-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoate has a molecular weight of 380.38 g/mol, XLogP of -0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoate is sourced from PubChem (CID 91929323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).