azane;4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]pyrrole-2,5-dione;furan;methane;2-propoxyethanamine

C50H62N6O18 — CID 160903485

IUPACazane;4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]pyrrole-2,5-dione;furan;methane;2-propoxyethanamine
SMILESC.CCCOCCN.N.O=C1C2C3C=CC(O3)C2C(=O)N1CCOCCN1C(=O)C2C3C=CC(O3)C2C1=O.O=C1C=CC(=O)N1CCOCCN1C(=O)C=CC1=O.O=C1OC(=O)C2C3C=CC(O3)C12.c1ccoc1
InChIInChI=1S/C20H20N2O7.C12H12N2O5.C8H6O4.C5H13NO.C4H4O.CH4.H3N/c23-17-13-9-1-2-10(28-9)14(13)18(24)21(17)5-7-27-8-6-22-19(25)15-11-3-4-12(29-11)16(15)20(22)26;15-9-1-2-10(16)13(9)5-7-19-8-6-14-11(17)3-4-12(14)18;9-7-5-3-1-2-4(11-3)6(5)8(10)12-7;1-2-4-7-5-3-6;1-2-4-5-3-1;;/h1-4,9-16H,5-8H2;1-4H,5-8H2;1-6H;2-6H2,1H3;1-4H;1H4;1H3
InChIKeyVUTMCXLWDDAAJM-UHFFFAOYSA-N
MW1035.07 g/mol
LogP-0.18
Rot. Bonds16

About azane;4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]pyrrole-2,5-dione;furan;methane;2-propoxyethanamine

azane;4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]pyrrole-2,5-dione;furan;methane;2-propoxyethanamine (PubChem CID 160903485) has the molecular formula C50H62N6O18 and a molecular weight of 1035.07 g/mol. Its IUPAC name is azane;4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]pyrrole-2,5-dione;furan;methane;2-propoxyethanamine.

Molecular Properties

Compound Nameazane;4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]pyrrole-2,5-dione;furan;methane;2-propoxyethanamine
PubChem CID160903485
Molecular FormulaC50H62N6O18
Molecular Weight1035.07 g/mol
Exact Mass1034.41
IUPAC Nameazane;4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]pyrrole-2,5-dione;furan;methane;2-propoxyethanamine
SMILESC.CCCOCCN.N.O=C1C2C3C=CC(O3)C2C(=O)N1CCOCCN1C(=O)C2C3C=CC(O3)C2C1=O.O=C1C=CC(=O)N1CCOCCN1C(=O)C=CC1=O.O=C1OC(=O)C2C3C=CC(O3)C12.c1ccoc1
InChIInChI=1S/C20H20N2O7.C12H12N2O5.C8H6O4.C5H13NO.C4H4O.CH4.H3N/c23-17-13-9-1-2-10(28-9)14(13)18(24)21(17)5-7-27-8-6-22-19(25)15-11-3-4-12(29-11)16(15)20(22)26;15-9-1-2-10(16)13(9)5-7-19-8-6-14-11(17)3-4-12(14)18;9-7-5-3-1-2-4(11-3)6(5)8(10)12-7;1-2-4-7-5-3-6;1-2-4-5-3-1;;/h1-4,9-16H,5-8H2;1-4H,5-8H2;1-6H;2-6H2,1H3;1-4H;1H4;1H3
InChIKeyVUTMCXLWDDAAJM-UHFFFAOYSA-N
XLogP-0.18
TPSA322.43 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.07
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze azane;4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]pyrrole-2,5-dione;furan;methane;2-propoxyethanamine with MolForge

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Related Compounds

2-(2-propoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 137482807
2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-(4-methoxybutyl)pyrrole-2,5-dione;methoxymethane;1-methoxypentane
CID 159619974
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 89253767
(3aS,4R,7S,7aR)-2-(2-methoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 89448370
1-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]pyrrole-2,5-dione;methane
CID 160561289
(3aS,4R,7S,7aR)-2-[2-[2-[[3-[2-[2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]ethoxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 176592758
(3aR,4S,7R,7aS)-2-hexyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 101369524
2-triacontyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 118457192
2-(3-triethoxysilylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 102027026
methane;1-[2-(2-methoxyethoxy)ethyl]pyrrole-2,5-dione
CID 158080299
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
CID 155906513
4-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-4-oxobutanoic acid
CID 101408331

Frequently Asked Questions

What is the IUPAC name of azane;4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]pyrrole-2,5-dione;furan;methane;2-propoxyethanamine?
The IUPAC name of azane;4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]pyrrole-2,5-dione;furan;methane;2-propoxyethanamine (CID 160903485) is azane;4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]pyrrole-2,5-dione;furan;methane;2-propoxyethanamine.
What is the SMILES notation for azane;4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]pyrrole-2,5-dione;furan;methane;2-propoxyethanamine?
The canonical SMILES for azane;4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]pyrrole-2,5-dione;furan;methane;2-propoxyethanamine is C.CCCOCCN.N.O=C1C2C3C=CC(O3)C2C(=O)N1CCOCCN1C(=O)C2C3C=CC(O3)C2C1=O.O=C1C=CC(=O)N1CCOCCN1C(=O)C=CC1=O.O=C1OC(=O)C2C3C=CC(O3)C12.c1ccoc1.
What is the InChIKey of azane;4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]pyrrole-2,5-dione;furan;methane;2-propoxyethanamine?
The InChIKey is VUTMCXLWDDAAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7.C12H12N2O5.C8H6O4.C5H13NO.C4H4O.CH4.H3N/c23-17-13-9-1-2-10(28-9)14(13)18(24)21(17)5-7-27-8-6-22-19(25)15-11-3-4-12(29-11)16(15)20(22)26;15-9-1-2-10(16)13(9)5-7-19-8-6-14-11(17)3-4-12(14)18;9-7-5-3-1-2-4(11-3)6(5)8(10)12-7;1-2-4-7-5-3-6;1-2-4-5-3-1;;/h1-4,9-16H,5-8H2;1-4H,5-8H2;1-6H;2-6H2,1H3;1-4H;1H4;1H3.
What are the key properties of azane;4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]pyrrole-2,5-dione;furan;methane;2-propoxyethanamine?
azane;4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]pyrrole-2,5-dione;furan;methane;2-propoxyethanamine has a molecular weight of 1035.07 g/mol, XLogP of -0.18, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]pyrrole-2,5-dione;furan;methane;2-propoxyethanamine is sourced from PubChem (CID 160903485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).