(4aR)-7-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid

C23H30N4O7 — CID 175983902

IUPAC(4aR)-7-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN2c3ccc(C(=O)O)c(CNC4CCC(=O)NC4=O)c3OC[C@H]2C1
InChIInChI=1S/C23H30N4O7/c1-23(2,3)34-22(32)26-8-9-27-13(11-26)12-33-19-15(14(21(30)31)4-6-17(19)27)10-24-16-5-7-18(28)25-20(16)29/h4,6,13,16,24H,5,7-12H2,1-3H3,(H,30,31)(H,25,28,29)/t13-,16?/m1/s1
InChIKeyZKKCIDZLMLOBAV-JBZHPUCOSA-N
MW474.51 g/mol
LogP1.10
Rot. Bonds4

About (4aR)-7-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid

(4aR)-7-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid (PubChem CID 175983902) has the molecular formula C23H30N4O7 and a molecular weight of 474.51 g/mol. Its IUPAC name is (4aR)-7-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name(4aR)-7-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid
PubChem CID175983902
Molecular FormulaC23H30N4O7
Molecular Weight474.51 g/mol
Exact Mass474.21
IUPAC Name(4aR)-7-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN2c3ccc(C(=O)O)c(CNC4CCC(=O)NC4=O)c3OC[C@H]2C1
InChIInChI=1S/C23H30N4O7/c1-23(2,3)34-22(32)26-8-9-27-13(11-26)12-33-19-15(14(21(30)31)4-6-17(19)27)10-24-16-5-7-18(28)25-20(16)29/h4,6,13,16,24H,5,7-12H2,1-3H3,(H,30,31)(H,25,28,29)/t13-,16?/m1/s1
InChIKeyZKKCIDZLMLOBAV-JBZHPUCOSA-N
XLogP1.10
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aR)-7-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid with MolForge

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Related Compounds

3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid
CID 175220086
9-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid
CID 170727077
8-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-(2-phenylmethoxyethyl)-3,4-dihydro-2H-chromene-7-carboxylic acid
CID 171529657
3-[[(4aR)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-9-yl]amino]propanoic acid
CID 169207602
6-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-5-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexa-1,5-diene-1-carboxylic acid
CID 134580175
tert-butyl 4-[2-[(2,6-dioxopiperidin-3-yl)amino]benzoyl]piperazine-1-carboxylate
CID 177301521
tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 170727205
tert-butyl 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749705
tert-butyl 3-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]amino]pyrrolidine-1-carboxylate
CID 164720239
tert-butyl 4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate
CID 164720022
(3S)-3-[(7R)-5-acetyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
CID 170727166
tert-butyl 4-oxo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),5-diene-12-carboxylate
CID 164899587

Frequently Asked Questions

What is the IUPAC name of (4aR)-7-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid?
The IUPAC name of (4aR)-7-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid (CID 175983902) is (4aR)-7-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid.
What is the SMILES notation for (4aR)-7-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid?
The canonical SMILES for (4aR)-7-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid is CC(C)(C)OC(=O)N1CCN2c3ccc(C(=O)O)c(CNC4CCC(=O)NC4=O)c3OC[C@H]2C1.
What is the InChIKey of (4aR)-7-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid?
The InChIKey is ZKKCIDZLMLOBAV-JBZHPUCOSA-N. The full InChI is InChI=1S/C23H30N4O7/c1-23(2,3)34-22(32)26-8-9-27-13(11-26)12-33-19-15(14(21(30)31)4-6-17(19)27)10-24-16-5-7-18(28)25-20(16)29/h4,6,13,16,24H,5,7-12H2,1-3H3,(H,30,31)(H,25,28,29)/t13-,16?/m1/s1.
What are the key properties of (4aR)-7-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid?
(4aR)-7-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid has a molecular weight of 474.51 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-7-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid is sourced from PubChem (CID 175983902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).