tert-butyl 4-[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]azetidin-1-yl]piperidine-1-carboxylate

C28H43N7O3 — CID 167063481

IUPACtert-butyl 4-[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(N3CCN4C(/C=C(\N)c5ccccc5O)=C(N)NCC4C3)C2)CC1
InChIInChI=1S/C28H43N7O3/c1-28(2,3)38-27(37)32-10-8-19(9-11-32)34-17-21(18-34)33-12-13-35-20(16-33)15-31-26(30)24(35)14-23(29)22-6-4-5-7-25(22)36/h4-7,14,19-21,31,36H,8-13,15-18,29-30H2,1-3H3/b23-14-
InChIKeyMDJUGMQOHQLCOA-UCQKPKSFSA-N
MW525.70 g/mol
LogP1.49
Rot. Bonds4

About tert-butyl 4-[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]azetidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 167063481) has the molecular formula C28H43N7O3 and a molecular weight of 525.70 g/mol. Its IUPAC name is tert-butyl 4-[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]azetidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]azetidin-1-yl]piperidine-1-carboxylate
PubChem CID167063481
Molecular FormulaC28H43N7O3
Molecular Weight525.70 g/mol
Exact Mass525.34
IUPAC Nametert-butyl 4-[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(N3CCN4C(/C=C(\N)c5ccccc5O)=C(N)NCC4C3)C2)CC1
InChIInChI=1S/C28H43N7O3/c1-28(2,3)38-27(37)32-10-8-19(9-11-32)34-17-21(18-34)33-12-13-35-20(16-33)15-31-26(30)24(35)14-23(29)22-6-4-5-7-25(22)36/h4-7,14,19-21,31,36H,8-13,15-18,29-30H2,1-3H3/b23-14-
InChIKeyMDJUGMQOHQLCOA-UCQKPKSFSA-N
XLogP1.49
TPSA123.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.70
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]azetidin-1-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[(Z)-1-amino-2-[7-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl]ethenyl]phenol
CID 163294371
tert-butyl 2-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 163294327
tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate
CID 166030831
tert-butyl 4-[[4-[4-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]piperidin-1-yl]cyclohexyl]methyl]piperazine-1-carboxylate
CID 166459657
tert-butyl (4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-3-carboxylate
CID 92981393
tert-butyl 4-[(3R)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate
CID 34178457
tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate
CID 119054201
tert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate
CID 45072279
tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate
CID 126805389
tert-butyl 4-(4-hydroxy-4-methylpiperidin-1-yl)piperidine-1-carboxylate
CID 67298757
tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate
CID 155109001
tert-butyl 4-[1-(4-aminophenyl)sulfanylpiperidin-4-yl]piperazine-1-carboxylate;ethane;methane
CID 177052719

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]azetidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]azetidin-1-yl]piperidine-1-carboxylate (CID 167063481) is tert-butyl 4-[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]azetidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]azetidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]azetidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CC(N3CCN4C(/C=C(\N)c5ccccc5O)=C(N)NCC4C3)C2)CC1.
What is the InChIKey of tert-butyl 4-[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]azetidin-1-yl]piperidine-1-carboxylate?
The InChIKey is MDJUGMQOHQLCOA-UCQKPKSFSA-N. The full InChI is InChI=1S/C28H43N7O3/c1-28(2,3)38-27(37)32-10-8-19(9-11-32)34-17-21(18-34)33-12-13-35-20(16-33)15-31-26(30)24(35)14-23(29)22-6-4-5-7-25(22)36/h4-7,14,19-21,31,36H,8-13,15-18,29-30H2,1-3H3/b23-14-.
What are the key properties of tert-butyl 4-[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]azetidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]azetidin-1-yl]piperidine-1-carboxylate has a molecular weight of 525.70 g/mol, XLogP of 1.49, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]azetidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167063481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).