tert-butyl 8-cyano-5-(hydroxymethyl)-5-(methylcarbamoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-3-carboxylate

C21H28N4O4 — CID 142880053

IUPACtert-butyl 8-cyano-5-(hydroxymethyl)-5-(methylcarbamoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-3-carboxylate
SMILESCNC(=O)C1(CO)Cc2cc(C#N)ccc2N2CCN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C21H28N4O4/c1-20(2,3)29-19(28)24-7-8-25-16-6-5-14(11-22)9-15(16)10-21(13-26,17(25)12-24)18(27)23-4/h5-6,9,17,26H,7-8,10,12-13H2,1-4H3,(H,23,27)
InChIKeyIRJVKKYJTOKLIM-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.26
Rot. Bonds2

About tert-butyl 8-cyano-5-(hydroxymethyl)-5-(methylcarbamoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-3-carboxylate

tert-butyl 8-cyano-5-(hydroxymethyl)-5-(methylcarbamoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-3-carboxylate (PubChem CID 142880053) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl 8-cyano-5-(hydroxymethyl)-5-(methylcarbamoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-cyano-5-(hydroxymethyl)-5-(methylcarbamoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-3-carboxylate
PubChem CID142880053
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nametert-butyl 8-cyano-5-(hydroxymethyl)-5-(methylcarbamoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-3-carboxylate
SMILESCNC(=O)C1(CO)Cc2cc(C#N)ccc2N2CCN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C21H28N4O4/c1-20(2,3)29-19(28)24-7-8-25-16-6-5-14(11-22)9-15(16)10-21(13-26,17(25)12-24)18(27)23-4/h5-6,9,17,26H,7-8,10,12-13H2,1-4H3,(H,23,27)
InChIKeyIRJVKKYJTOKLIM-UHFFFAOYSA-N
XLogP1.26
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 8-cyano-5-(hydroxymethyl)-5-(methylcarbamoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate
CID 166021789
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438
tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
CID 177335121
tert-butyl 5-cyano-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-carboxylate
CID 170064238
tert-butyl 3,4-bis[4-(cyanomethyl)-2-phenylphenyl]piperazine-1-carboxylate
CID 175196255
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884944
tert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621853
tert-butyl 3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621851
tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750128
tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 167093684
tert-butyl (3R)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-formyl-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 167438505
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile
CID 160704626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-cyano-5-(hydroxymethyl)-5-(methylcarbamoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-3-carboxylate?
The IUPAC name of tert-butyl 8-cyano-5-(hydroxymethyl)-5-(methylcarbamoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-3-carboxylate (CID 142880053) is tert-butyl 8-cyano-5-(hydroxymethyl)-5-(methylcarbamoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-3-carboxylate.
What is the SMILES notation for tert-butyl 8-cyano-5-(hydroxymethyl)-5-(methylcarbamoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-3-carboxylate?
The canonical SMILES for tert-butyl 8-cyano-5-(hydroxymethyl)-5-(methylcarbamoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-3-carboxylate is CNC(=O)C1(CO)Cc2cc(C#N)ccc2N2CCN(C(=O)OC(C)(C)C)CC21.
What is the InChIKey of tert-butyl 8-cyano-5-(hydroxymethyl)-5-(methylcarbamoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-3-carboxylate?
The InChIKey is IRJVKKYJTOKLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-20(2,3)29-19(28)24-7-8-25-16-6-5-14(11-22)9-15(16)10-21(13-26,17(25)12-24)18(27)23-4/h5-6,9,17,26H,7-8,10,12-13H2,1-4H3,(H,23,27).
What are the key properties of tert-butyl 8-cyano-5-(hydroxymethyl)-5-(methylcarbamoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-3-carboxylate?
tert-butyl 8-cyano-5-(hydroxymethyl)-5-(methylcarbamoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-3-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-cyano-5-(hydroxymethyl)-5-(methylcarbamoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 142880053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).