methyl 4,7-dioxo-6-(4-phenylmethoxyphenyl)-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate

C27H26N2O5 — CID 16585292

IUPACmethyl 4,7-dioxo-6-(4-phenylmethoxyphenyl)-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate
SMILESCOC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H26N2O5/c1-33-27(32)24-22(18-10-12-19(13-11-18)34-16-17-6-3-2-4-7-17)23-20(8-5-9-21(23)30)29-15-14-28-26(31)25(24)29/h2-4,6-7,10-13,22H,5,8-9,14-16H2,1H3,(H,28,31)
InChIKeyOYIGQENACMOOBV-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.23
Rot. Bonds5

About methyl 4,7-dioxo-6-(4-phenylmethoxyphenyl)-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate

methyl 4,7-dioxo-6-(4-phenylmethoxyphenyl)-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate (PubChem CID 16585292) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is methyl 4,7-dioxo-6-(4-phenylmethoxyphenyl)-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 4,7-dioxo-6-(4-phenylmethoxyphenyl)-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate
PubChem CID16585292
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Namemethyl 4,7-dioxo-6-(4-phenylmethoxyphenyl)-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate
SMILESCOC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H26N2O5/c1-33-27(32)24-22(18-10-12-19(13-11-18)34-16-17-6-3-2-4-7-17)23-20(8-5-9-21(23)30)29-15-14-28-26(31)25(24)29/h2-4,6-7,10-13,22H,5,8-9,14-16H2,1H3,(H,28,31)
InChIKeyOYIGQENACMOOBV-UHFFFAOYSA-N
XLogP3.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4,7-dioxo-6-(4-phenylmethoxyphenyl)-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4,7-dioxo-6-(4-phenylmethoxyphenyl)-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate?
The IUPAC name of methyl 4,7-dioxo-6-(4-phenylmethoxyphenyl)-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate (CID 16585292) is methyl 4,7-dioxo-6-(4-phenylmethoxyphenyl)-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate.
What is the SMILES notation for methyl 4,7-dioxo-6-(4-phenylmethoxyphenyl)-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate?
The canonical SMILES for methyl 4,7-dioxo-6-(4-phenylmethoxyphenyl)-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate is COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)C1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of methyl 4,7-dioxo-6-(4-phenylmethoxyphenyl)-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate?
The InChIKey is OYIGQENACMOOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-33-27(32)24-22(18-10-12-19(13-11-18)34-16-17-6-3-2-4-7-17)23-20(8-5-9-21(23)30)29-15-14-28-26(31)25(24)29/h2-4,6-7,10-13,22H,5,8-9,14-16H2,1H3,(H,28,31).
What are the key properties of methyl 4,7-dioxo-6-(4-phenylmethoxyphenyl)-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate?
methyl 4,7-dioxo-6-(4-phenylmethoxyphenyl)-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,7-dioxo-6-(4-phenylmethoxyphenyl)-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate is sourced from PubChem (CID 16585292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).