amino 2-[[6-ethyl-10-hydroxy-9-(3-hydroxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]methyl-methylamino]acetate

C22H29N3O6 — CID 118518338

IUPACamino 2-[[6-ethyl-10-hydroxy-9-(3-hydroxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]methyl-methylamino]acetate
SMILESCCC1Cc2cc(OCCCO)c(O)cc2-c2cc(=O)c(CN(C)CC(=O)ON)cn21
InChIInChI=1S/C22H29N3O6/c1-3-16-7-14-8-21(30-6-4-5-26)20(28)9-17(14)18-10-19(27)15(12-25(16)18)11-24(2)13-22(29)31-23/h8-10,12,16,26,28H,3-7,11,13,23H2,1-2H3
InChIKeyJSHBXYYGOSBFCO-UHFFFAOYSA-N
MW431.49 g/mol
LogP1.34
Rot. Bonds9

About amino 2-[[6-ethyl-10-hydroxy-9-(3-hydroxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]methyl-methylamino]acetate

amino 2-[[6-ethyl-10-hydroxy-9-(3-hydroxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]methyl-methylamino]acetate (PubChem CID 118518338) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is amino 2-[[6-ethyl-10-hydroxy-9-(3-hydroxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]methyl-methylamino]acetate.

Molecular Properties

Compound Nameamino 2-[[6-ethyl-10-hydroxy-9-(3-hydroxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]methyl-methylamino]acetate
PubChem CID118518338
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Nameamino 2-[[6-ethyl-10-hydroxy-9-(3-hydroxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]methyl-methylamino]acetate
SMILESCCC1Cc2cc(OCCCO)c(O)cc2-c2cc(=O)c(CN(C)CC(=O)ON)cn21
InChIInChI=1S/C22H29N3O6/c1-3-16-7-14-8-21(30-6-4-5-26)20(28)9-17(14)18-10-19(27)15(12-25(16)18)11-24(2)13-22(29)31-23/h8-10,12,16,26,28H,3-7,11,13,23H2,1-2H3
InChIKeyJSHBXYYGOSBFCO-UHFFFAOYSA-N
XLogP1.34
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 2-[[6-ethyl-10-hydroxy-9-(3-hydroxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]methyl-methylamino]acetate?
The IUPAC name of amino 2-[[6-ethyl-10-hydroxy-9-(3-hydroxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]methyl-methylamino]acetate (CID 118518338) is amino 2-[[6-ethyl-10-hydroxy-9-(3-hydroxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]methyl-methylamino]acetate.
What is the SMILES notation for amino 2-[[6-ethyl-10-hydroxy-9-(3-hydroxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]methyl-methylamino]acetate?
The canonical SMILES for amino 2-[[6-ethyl-10-hydroxy-9-(3-hydroxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]methyl-methylamino]acetate is CCC1Cc2cc(OCCCO)c(O)cc2-c2cc(=O)c(CN(C)CC(=O)ON)cn21.
What is the InChIKey of amino 2-[[6-ethyl-10-hydroxy-9-(3-hydroxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]methyl-methylamino]acetate?
The InChIKey is JSHBXYYGOSBFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-3-16-7-14-8-21(30-6-4-5-26)20(28)9-17(14)18-10-19(27)15(12-25(16)18)11-24(2)13-22(29)31-23/h8-10,12,16,26,28H,3-7,11,13,23H2,1-2H3.
What are the key properties of amino 2-[[6-ethyl-10-hydroxy-9-(3-hydroxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]methyl-methylamino]acetate?
amino 2-[[6-ethyl-10-hydroxy-9-(3-hydroxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]methyl-methylamino]acetate has a molecular weight of 431.49 g/mol, XLogP of 1.34, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-[[6-ethyl-10-hydroxy-9-(3-hydroxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]methyl-methylamino]acetate is sourced from PubChem (CID 118518338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).