3-O-tert-butyl 10-O-ethyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3,10-dicarboxylate

C20H27N3O5 — CID 67249527

IUPAC3-O-tert-butyl 10-O-ethyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3,10-dicarboxylate
SMILESCCOC(=O)c1ccc2c(c1)N1CCN(C(=O)OC(C)(C)C)CC1CC(=O)N2
InChIInChI=1S/C20H27N3O5/c1-5-27-18(25)13-6-7-15-16(10-13)23-9-8-22(19(26)28-20(2,3)4)12-14(23)11-17(24)21-15/h6-7,10,14H,5,8-9,11-12H2,1-4H3,(H,21,24)
InChIKeyVGXVSBLDEDMULX-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.63
Rot. Bonds2

About 3-O-tert-butyl 10-O-ethyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3,10-dicarboxylate

3-O-tert-butyl 10-O-ethyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3,10-dicarboxylate (PubChem CID 67249527) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is 3-O-tert-butyl 10-O-ethyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3,10-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 10-O-ethyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3,10-dicarboxylate
PubChem CID67249527
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name3-O-tert-butyl 10-O-ethyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3,10-dicarboxylate
SMILESCCOC(=O)c1ccc2c(c1)N1CCN(C(=O)OC(C)(C)C)CC1CC(=O)N2
InChIInChI=1S/C20H27N3O5/c1-5-27-18(25)13-6-7-15-16(10-13)23-9-8-22(19(26)28-20(2,3)4)12-14(23)11-17(24)21-15/h6-7,10,14H,5,8-9,11-12H2,1-4H3,(H,21,24)
InChIKeyVGXVSBLDEDMULX-UHFFFAOYSA-N
XLogP2.63
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-O-tert-butyl 10-O-ethyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3,10-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 10-methyl-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
CID 67248380
tert-butyl (4aS)-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
CID 67247695
bromomethane;tert-butyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
CID 90781891
tert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate
CID 175358515
tert-butyl 5-bromo-9-oxo-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 178002077
tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 164854793
tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate
CID 90376661
tert-butyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 46743132
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-3-carboxylate
CID 138857556
tert-butyl (4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-3-carboxylate
CID 92981393
tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 170727205
9-chloro-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylic acid
CID 66769655

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 10-O-ethyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3,10-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 10-O-ethyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3,10-dicarboxylate (CID 67249527) is 3-O-tert-butyl 10-O-ethyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3,10-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 10-O-ethyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3,10-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 10-O-ethyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3,10-dicarboxylate is CCOC(=O)c1ccc2c(c1)N1CCN(C(=O)OC(C)(C)C)CC1CC(=O)N2.
What is the InChIKey of 3-O-tert-butyl 10-O-ethyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3,10-dicarboxylate?
The InChIKey is VGXVSBLDEDMULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-5-27-18(25)13-6-7-15-16(10-13)23-9-8-22(19(26)28-20(2,3)4)12-14(23)11-17(24)21-15/h6-7,10,14H,5,8-9,11-12H2,1-4H3,(H,21,24).
What are the key properties of 3-O-tert-butyl 10-O-ethyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3,10-dicarboxylate?
3-O-tert-butyl 10-O-ethyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3,10-dicarboxylate has a molecular weight of 389.45 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 10-O-ethyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3,10-dicarboxylate is sourced from PubChem (CID 67249527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).