2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-(2,6-dioxopiperidin-3-yl)-5-(3-fluoropiperidin-1-yl)isoindole-1,3-dione;3-methyl-3-azabicyclo[3.1.0]hexane

C40H52FN9O5 — CID 163294086

IUPAC2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-(2,6-dioxopiperidin-3-yl)-5-(3-fluoropiperidin-1-yl)isoindole-1,3-dione;3-methyl-3-azabicyclo[3.1.0]hexane
SMILESCN1CC2CC2C1.CN1CCN2C(/C=C(\N)c3ccccc3O)=C(N)NCC2C1.O=C1CCC(N2C(=O)c3ccc(N4CCCC(F)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C18H18FN3O4.C16H23N5O.C6H11N/c19-10-2-1-7-21(9-10)11-3-4-12-13(8-11)18(26)22(17(12)25)14-5-6-15(23)20-16(14)24;1-20-6-7-21-11(10-20)9-19-16(18)14(21)8-13(17)12-4-2-3-5-15(12)22;1-7-3-5-2-6(5)4-7/h3-4,8,10,14H,1-2,5-7,9H2,(H,20,23,24);2-5,8,11,19,22H,6-7,9-10,17-18H2,1H3;5-6H,2-4H2,1H3/b;13-8-;
InChIKeyAVCXZHIJTNDGIO-LDAMUGNJSA-N
MW757.91 g/mol
LogP1.63
Rot. Bonds4

About 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-(2,6-dioxopiperidin-3-yl)-5-(3-fluoropiperidin-1-yl)isoindole-1,3-dione;3-methyl-3-azabicyclo[3.1.0]hexane

2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-(2,6-dioxopiperidin-3-yl)-5-(3-fluoropiperidin-1-yl)isoindole-1,3-dione;3-methyl-3-azabicyclo[3.1.0]hexane (PubChem CID 163294086) has the molecular formula C40H52FN9O5 and a molecular weight of 757.91 g/mol. Its IUPAC name is 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-(2,6-dioxopiperidin-3-yl)-5-(3-fluoropiperidin-1-yl)isoindole-1,3-dione;3-methyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-(2,6-dioxopiperidin-3-yl)-5-(3-fluoropiperidin-1-yl)isoindole-1,3-dione;3-methyl-3-azabicyclo[3.1.0]hexane
PubChem CID163294086
Molecular FormulaC40H52FN9O5
Molecular Weight757.91 g/mol
Exact Mass757.41
IUPAC Name2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-(2,6-dioxopiperidin-3-yl)-5-(3-fluoropiperidin-1-yl)isoindole-1,3-dione;3-methyl-3-azabicyclo[3.1.0]hexane
SMILESCN1CC2CC2C1.CN1CCN2C(/C=C(\N)c3ccccc3O)=C(N)NCC2C1.O=C1CCC(N2C(=O)c3ccc(N4CCCC(F)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C18H18FN3O4.C16H23N5O.C6H11N/c19-10-2-1-7-21(9-10)11-3-4-12-13(8-11)18(26)22(17(12)25)14-5-6-15(23)20-16(14)24;1-20-6-7-21-11(10-20)9-19-16(18)14(21)8-13(17)12-4-2-3-5-15(12)22;1-7-3-5-2-6(5)4-7/h3-4,8,10,14H,1-2,5-7,9H2,(H,20,23,24);2-5,8,11,19,22H,6-7,9-10,17-18H2,1H3;5-6H,2-4H2,1H3/b;13-8-;
InChIKeyAVCXZHIJTNDGIO-LDAMUGNJSA-N
XLogP1.63
TPSA180.81 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.91
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-(2,6-dioxopiperidin-3-yl)-5-(3-fluoropiperidin-1-yl)isoindole-1,3-dione;3-methyl-3-azabicyclo[3.1.0]hexane with MolForge

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Related Compounds

2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;5-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163294395
2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;5-[2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-2-methylmorpholin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163294319
2-(2,6-dioxopiperidin-3-yl)-5-(4-methylpiperazin-1-yl)isoindole-1,3-dione;ethane
CID 171786631
2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-[6-[2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 163294631
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
2-[(Z)-1-amino-2-[7-amino-2-(2-aminoethyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl]ethenyl]phenol
CID 166888826
5-[(4R)-4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-3-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163294617
2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione
CID 156709683
[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-(1-methylpiperidin-4-yl)methanone
CID 163294489
2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione
CID 167063549
2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione
CID 146485030
5-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetaldehyde
CID 175987001

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-(2,6-dioxopiperidin-3-yl)-5-(3-fluoropiperidin-1-yl)isoindole-1,3-dione;3-methyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-(2,6-dioxopiperidin-3-yl)-5-(3-fluoropiperidin-1-yl)isoindole-1,3-dione;3-methyl-3-azabicyclo[3.1.0]hexane (CID 163294086) is 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-(2,6-dioxopiperidin-3-yl)-5-(3-fluoropiperidin-1-yl)isoindole-1,3-dione;3-methyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-(2,6-dioxopiperidin-3-yl)-5-(3-fluoropiperidin-1-yl)isoindole-1,3-dione;3-methyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-(2,6-dioxopiperidin-3-yl)-5-(3-fluoropiperidin-1-yl)isoindole-1,3-dione;3-methyl-3-azabicyclo[3.1.0]hexane is CN1CC2CC2C1.CN1CCN2C(/C=C(\N)c3ccccc3O)=C(N)NCC2C1.O=C1CCC(N2C(=O)c3ccc(N4CCCC(F)C4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-(2,6-dioxopiperidin-3-yl)-5-(3-fluoropiperidin-1-yl)isoindole-1,3-dione;3-methyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is AVCXZHIJTNDGIO-LDAMUGNJSA-N. The full InChI is InChI=1S/C18H18FN3O4.C16H23N5O.C6H11N/c19-10-2-1-7-21(9-10)11-3-4-12-13(8-11)18(26)22(17(12)25)14-5-6-15(23)20-16(14)24;1-20-6-7-21-11(10-20)9-19-16(18)14(21)8-13(17)12-4-2-3-5-15(12)22;1-7-3-5-2-6(5)4-7/h3-4,8,10,14H,1-2,5-7,9H2,(H,20,23,24);2-5,8,11,19,22H,6-7,9-10,17-18H2,1H3;5-6H,2-4H2,1H3/b;13-8-;.
What are the key properties of 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-(2,6-dioxopiperidin-3-yl)-5-(3-fluoropiperidin-1-yl)isoindole-1,3-dione;3-methyl-3-azabicyclo[3.1.0]hexane?
2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-(2,6-dioxopiperidin-3-yl)-5-(3-fluoropiperidin-1-yl)isoindole-1,3-dione;3-methyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 757.91 g/mol, XLogP of 1.63, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-(2,6-dioxopiperidin-3-yl)-5-(3-fluoropiperidin-1-yl)isoindole-1,3-dione;3-methyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 163294086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).