2,6-bis(2-imidazol-1-ylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;2-imidazol-1-ylethanamine;methane;hydrate

C37H37N9O11 — CID 160805061

IUPAC2,6-bis(2-imidazol-1-ylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;2-imidazol-1-ylethanamine;methane;hydrate
SMILESC.C.NCCn1ccnc1.O.O=c1c2cc3c(=O)n(CCn4ccnc4)c(=O)c3cc2c(=O)n1CCn1ccnc1.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
InChIInChI=1S/C20H16N6O4.C10H2O6.C5H9N3.2CH4.H2O/c27-17-13-9-15-16(20(30)26(19(15)29)8-6-24-4-2-22-12-24)10-14(13)18(28)25(17)7-5-23-3-1-21-11-23;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7;6-1-3-8-4-2-7-5-8;;;/h1-4,9-12H,5-8H2;1-2H;2,4-5H,1,3,6H2;2*1H4;1H2
InChIKeyKMDQXXPCBVYDDA-UHFFFAOYSA-N
MW783.76 g/mol
LogP-0.51
Rot. Bonds8

About 2,6-bis(2-imidazol-1-ylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;2-imidazol-1-ylethanamine;methane;hydrate

2,6-bis(2-imidazol-1-ylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;2-imidazol-1-ylethanamine;methane;hydrate (PubChem CID 160805061) has the molecular formula C37H37N9O11 and a molecular weight of 783.76 g/mol. Its IUPAC name is 2,6-bis(2-imidazol-1-ylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;2-imidazol-1-ylethanamine;methane;hydrate.

Molecular Properties

Compound Name2,6-bis(2-imidazol-1-ylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;2-imidazol-1-ylethanamine;methane;hydrate
PubChem CID160805061
Molecular FormulaC37H37N9O11
Molecular Weight783.76 g/mol
Exact Mass783.26
IUPAC Name2,6-bis(2-imidazol-1-ylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;2-imidazol-1-ylethanamine;methane;hydrate
SMILESC.C.NCCn1ccnc1.O.O=c1c2cc3c(=O)n(CCn4ccnc4)c(=O)c3cc2c(=O)n1CCn1ccnc1.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
InChIInChI=1S/C20H16N6O4.C10H2O6.C5H9N3.2CH4.H2O/c27-17-13-9-15-16(20(30)26(19(15)29)8-6-24-4-2-22-12-24)10-14(13)18(28)25(17)7-5-23-3-1-21-11-23;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7;6-1-3-8-4-2-7-5-8;;;/h1-4,9-12H,5-8H2;1-2H;2,4-5H,1,3,6H2;2*1H4;1H2
InChIKeyKMDQXXPCBVYDDA-UHFFFAOYSA-N
XLogP-0.51
TPSA283.68 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.76
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze 2,6-bis(2-imidazol-1-ylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;2-imidazol-1-ylethanamine;methane;hydrate with MolForge

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Related Compounds

6,13-Bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-imidazol-1-ylpropan-1-amine;oxolane
CID 158057278
aminomethanol;2-benzofuran-1,3-dione;2-ethylisoindole-1,3-dione;2-(hydroxymethyl)isoindole-1,3-dione;1H-imidazole
CID 159949455
Bis(6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone);6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-imidazol-1-ylpropan-1-amine
CID 161231924

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2-imidazol-1-ylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;2-imidazol-1-ylethanamine;methane;hydrate?
The IUPAC name of 2,6-bis(2-imidazol-1-ylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;2-imidazol-1-ylethanamine;methane;hydrate (CID 160805061) is 2,6-bis(2-imidazol-1-ylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;2-imidazol-1-ylethanamine;methane;hydrate.
What is the SMILES notation for 2,6-bis(2-imidazol-1-ylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;2-imidazol-1-ylethanamine;methane;hydrate?
The canonical SMILES for 2,6-bis(2-imidazol-1-ylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;2-imidazol-1-ylethanamine;methane;hydrate is C.C.NCCn1ccnc1.O.O=c1c2cc3c(=O)n(CCn4ccnc4)c(=O)c3cc2c(=O)n1CCn1ccnc1.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12.
What is the InChIKey of 2,6-bis(2-imidazol-1-ylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;2-imidazol-1-ylethanamine;methane;hydrate?
The InChIKey is KMDQXXPCBVYDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O4.C10H2O6.C5H9N3.2CH4.H2O/c27-17-13-9-15-16(20(30)26(19(15)29)8-6-24-4-2-22-12-24)10-14(13)18(28)25(17)7-5-23-3-1-21-11-23;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7;6-1-3-8-4-2-7-5-8;;;/h1-4,9-12H,5-8H2;1-2H;2,4-5H,1,3,6H2;2*1H4;1H2.
What are the key properties of 2,6-bis(2-imidazol-1-ylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;2-imidazol-1-ylethanamine;methane;hydrate?
2,6-bis(2-imidazol-1-ylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;2-imidazol-1-ylethanamine;methane;hydrate has a molecular weight of 783.76 g/mol, XLogP of -0.51, 8 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2-imidazol-1-ylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;2-imidazol-1-ylethanamine;methane;hydrate is sourced from PubChem (CID 160805061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).