bis(but-1-ene);4-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[[3-[(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl)methyl]phenyl]methyl]-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;bis(2-ethyloxirane)

C68H80N4O12 — CID 160847005

IUPACbis(but-1-ene);4-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[[3-[(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl)methyl]phenyl]methyl]-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;bis(2-ethyloxirane)
SMILESC=CCC.C=CCC.CCC1CO1.CCC1CO1.O=C1C2C3C=CC(C3)C2C(=O)N1Cc1cccc(CN2C(=O)C3C4C=CC(C4)C3C2=O)c1.O=C1C2C3CC(C4OC34)C2C(=O)N1Cc1cccc(CN2C(=O)C3C4CC(C5OC45)C3C2=O)c1
InChIInChI=1S/C26H24N2O6.C26H24N2O4.2C4H8O.2C4H8/c29-23-15-11-5-12(20-19(11)33-20)16(15)24(30)27(23)7-9-2-1-3-10(4-9)8-28-25(31)17-13-6-14(18(17)26(28)32)22-21(13)34-22;29-23-19-15-4-5-16(9-15)20(19)24(30)27(23)11-13-2-1-3-14(8-13)12-28-25(31)21-17-6-7-18(10-17)22(21)26(28)32;2*1-2-4-3-5-4;2*1-3-4-2/h1-4,11-22H,5-8H2;1-8,15-22H,9-12H2;2*4H,2-3H2,1H3;2*3H,1,4H2,2H3
InChIKeySITOTYPCOFBVPY-UHFFFAOYSA-N
MW1145.40 g/mol
LogP7.78
Rot. Bonds12

About bis(but-1-ene);4-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[[3-[(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl)methyl]phenyl]methyl]-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;bis(2-ethyloxirane)

bis(but-1-ene);4-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[[3-[(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl)methyl]phenyl]methyl]-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;bis(2-ethyloxirane) (PubChem CID 160847005) has the molecular formula C68H80N4O12 and a molecular weight of 1145.40 g/mol. Its IUPAC name is bis(but-1-ene);4-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[[3-[(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl)methyl]phenyl]methyl]-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;bis(2-ethyloxirane).

Molecular Properties

Compound Namebis(but-1-ene);4-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[[3-[(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl)methyl]phenyl]methyl]-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;bis(2-ethyloxirane)
PubChem CID160847005
Molecular FormulaC68H80N4O12
Molecular Weight1145.40 g/mol
Exact Mass1144.58
IUPAC Namebis(but-1-ene);4-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[[3-[(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl)methyl]phenyl]methyl]-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;bis(2-ethyloxirane)
SMILESC=CCC.C=CCC.CCC1CO1.CCC1CO1.O=C1C2C3C=CC(C3)C2C(=O)N1Cc1cccc(CN2C(=O)C3C4C=CC(C4)C3C2=O)c1.O=C1C2C3CC(C4OC34)C2C(=O)N1Cc1cccc(CN2C(=O)C3C4CC(C5OC45)C3C2=O)c1
InChIInChI=1S/C26H24N2O6.C26H24N2O4.2C4H8O.2C4H8/c29-23-15-11-5-12(20-19(11)33-20)16(15)24(30)27(23)7-9-2-1-3-10(4-9)8-28-25(31)17-13-6-14(18(17)26(28)32)22-21(13)34-22;29-23-19-15-4-5-16(9-15)20(19)24(30)27(23)11-13-2-1-3-14(8-13)12-28-25(31)21-17-6-7-18(10-17)22(21)26(28)32;2*1-2-4-3-5-4;2*1-3-4-2/h1-4,11-22H,5-8H2;1-8,15-22H,9-12H2;2*4H,2-3H2,1H3;2*3H,1,4H2,2H3
InChIKeySITOTYPCOFBVPY-UHFFFAOYSA-N
XLogP7.78
TPSA199.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.40
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze bis(but-1-ene);4-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[[3-[(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl)methyl]phenyl]methyl]-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;bis(2-ethyloxirane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(but-1-ene);4-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[[3-[(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl)methyl]phenyl]methyl]-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;bis(2-ethyloxirane)?
The IUPAC name of bis(but-1-ene);4-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[[3-[(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl)methyl]phenyl]methyl]-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;bis(2-ethyloxirane) (CID 160847005) is bis(but-1-ene);4-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[[3-[(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl)methyl]phenyl]methyl]-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;bis(2-ethyloxirane).
What is the SMILES notation for bis(but-1-ene);4-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[[3-[(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl)methyl]phenyl]methyl]-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;bis(2-ethyloxirane)?
The canonical SMILES for bis(but-1-ene);4-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[[3-[(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl)methyl]phenyl]methyl]-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;bis(2-ethyloxirane) is C=CCC.C=CCC.CCC1CO1.CCC1CO1.O=C1C2C3C=CC(C3)C2C(=O)N1Cc1cccc(CN2C(=O)C3C4C=CC(C4)C3C2=O)c1.O=C1C2C3CC(C4OC34)C2C(=O)N1Cc1cccc(CN2C(=O)C3C4CC(C5OC45)C3C2=O)c1.
What is the InChIKey of bis(but-1-ene);4-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[[3-[(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl)methyl]phenyl]methyl]-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;bis(2-ethyloxirane)?
The InChIKey is SITOTYPCOFBVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6.C26H24N2O4.2C4H8O.2C4H8/c29-23-15-11-5-12(20-19(11)33-20)16(15)24(30)27(23)7-9-2-1-3-10(4-9)8-28-25(31)17-13-6-14(18(17)26(28)32)22-21(13)34-22;29-23-19-15-4-5-16(9-15)20(19)24(30)27(23)11-13-2-1-3-14(8-13)12-28-25(31)21-17-6-7-18(10-17)22(21)26(28)32;2*1-2-4-3-5-4;2*1-3-4-2/h1-4,11-22H,5-8H2;1-8,15-22H,9-12H2;2*4H,2-3H2,1H3;2*3H,1,4H2,2H3.
What are the key properties of bis(but-1-ene);4-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[[3-[(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl)methyl]phenyl]methyl]-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;bis(2-ethyloxirane)?
bis(but-1-ene);4-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[[3-[(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl)methyl]phenyl]methyl]-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;bis(2-ethyloxirane) has a molecular weight of 1145.40 g/mol, XLogP of 7.78, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-1-ene);4-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[[3-[(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl)methyl]phenyl]methyl]-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;bis(2-ethyloxirane) is sourced from PubChem (CID 160847005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).