(4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid

C21H22N2O5 — CID 121422043

IUPAC(4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid
SMILESCN1C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)O)cn2[C@H]2CCCC[C@@H]21
InChIInChI=1S/C21H22N2O5/c1-22-15-9-5-6-10-16(15)23-11-14(21(26)27)18(24)19(17(23)20(22)25)28-12-13-7-3-2-4-8-13/h2-4,7-8,11,15-16H,5-6,9-10,12H2,1H3,(H,26,27)/t15-,16-/m0/s1
InChIKeyYOPLWWGSUHHICS-HOTGVXAUSA-N
MW382.42 g/mol
LogP2.69
Rot. Bonds4

About (4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid

(4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid (PubChem CID 121422043) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid.

Molecular Properties

Compound Name(4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid
PubChem CID121422043
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid
SMILESCN1C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)O)cn2[C@H]2CCCC[C@@H]21
InChIInChI=1S/C21H22N2O5/c1-22-15-9-5-6-10-16(15)23-11-14(21(26)27)18(24)19(17(23)20(22)25)28-12-13-7-3-2-4-8-13/h2-4,7-8,11,15-16H,5-6,9-10,12H2,1H3,(H,26,27)/t15-,16-/m0/s1
InChIKeyYOPLWWGSUHHICS-HOTGVXAUSA-N
XLogP2.69
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid?
The IUPAC name of (4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid (CID 121422043) is (4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid.
What is the SMILES notation for (4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid?
The canonical SMILES for (4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid is CN1C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)O)cn2[C@H]2CCCC[C@@H]21.
What is the InChIKey of (4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid?
The InChIKey is YOPLWWGSUHHICS-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-22-15-9-5-6-10-16(15)23-11-14(21(26)27)18(24)19(17(23)20(22)25)28-12-13-7-3-2-4-8-13/h2-4,7-8,11,15-16H,5-6,9-10,12H2,1H3,(H,26,27)/t15-,16-/m0/s1.
What are the key properties of (4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid?
(4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid has a molecular weight of 382.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid is sourced from PubChem (CID 121422043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).