1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate;4-O-[3-(2,4-dioxo-1H-pyrimidin-6-yl)propyl] 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate;methane;4-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate

C79H107N9O27 — CID 158886616

IUPAC1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate;4-O-[3-(2,4-dioxo-1H-pyrimidin-6-yl)propyl] 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate;methane;4-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
SMILESC.C=C1CC(CCCOC(=O)/C=C/C(=O)OCCCCN2CCOCC2)=CC(=O)N1.C=C1CC(CCCOC(=O)/C=C/C(=O)OCCCc2cc(=O)[nH]c(=O)[nH]2)=CC(=O)N1.O=C1C=C(CCCOC(=O)/C=C/C(=O)OCCCN2CCOCC2)CC(=O)N1.O=C1C=C(CCCOC(=O)/C=C/C(=O)OCCN2CCOCC2)CC(=O)N1
InChIInChI=1S/C21H30N2O6.C20H23N3O7.C19H26N2O7.C18H24N2O7.CH4/c1-17-15-18(16-19(24)22-17)5-4-12-29-21(26)7-6-20(25)28-11-3-2-8-23-9-13-27-14-10-23;1-13-10-14(11-16(24)21-13)4-2-8-29-18(26)6-7-19(27)30-9-3-5-15-12-17(25)23-20(28)22-15;22-16-13-15(14-17(23)20-16)3-1-9-27-18(24)4-5-19(25)28-10-2-6-21-7-11-26-12-8-21;21-15-12-14(13-16(22)19-15)2-1-8-26-17(23)3-4-18(24)27-11-7-20-5-9-25-10-6-20;/h6-7,16H,1-5,8-15H2,(H,22,24);6-7,11-12H,1-5,8-10H2,(H,21,24)(H2,22,23,25,28);4-5,13H,1-3,6-12,14H2,(H,20,22,23);3-4,12H,1-2,5-11,13H2,(H,19,21,22);1H4/b2*7-6+;5-4+;4-3+;
InChIKeyJDSCQQGAKWKKAT-PIGOCKMOSA-N
MW1614.76 g/mol
LogP2.32
Rot. Bonds40

About 1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate;4-O-[3-(2,4-dioxo-1H-pyrimidin-6-yl)propyl] 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate;methane;4-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate

1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate;4-O-[3-(2,4-dioxo-1H-pyrimidin-6-yl)propyl] 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate;methane;4-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate (PubChem CID 158886616) has the molecular formula C79H107N9O27 and a molecular weight of 1614.76 g/mol. Its IUPAC name is 1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate;4-O-[3-(2,4-dioxo-1H-pyrimidin-6-yl)propyl] 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate;methane;4-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate;4-O-[3-(2,4-dioxo-1H-pyrimidin-6-yl)propyl] 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate;methane;4-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
PubChem CID158886616
Molecular FormulaC79H107N9O27
Molecular Weight1614.76 g/mol
Exact Mass1613.73
IUPAC Name1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate;4-O-[3-(2,4-dioxo-1H-pyrimidin-6-yl)propyl] 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate;methane;4-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
SMILESC.C=C1CC(CCCOC(=O)/C=C/C(=O)OCCCCN2CCOCC2)=CC(=O)N1.C=C1CC(CCCOC(=O)/C=C/C(=O)OCCCc2cc(=O)[nH]c(=O)[nH]2)=CC(=O)N1.O=C1C=C(CCCOC(=O)/C=C/C(=O)OCCCN2CCOCC2)CC(=O)N1.O=C1C=C(CCCOC(=O)/C=C/C(=O)OCCN2CCOCC2)CC(=O)N1
InChIInChI=1S/C21H30N2O6.C20H23N3O7.C19H26N2O7.C18H24N2O7.CH4/c1-17-15-18(16-19(24)22-17)5-4-12-29-21(26)7-6-20(25)28-11-3-2-8-23-9-13-27-14-10-23;1-13-10-14(11-16(24)21-13)4-2-8-29-18(26)6-7-19(27)30-9-3-5-15-12-17(25)23-20(28)22-15;22-16-13-15(14-17(23)20-16)3-1-9-27-18(24)4-5-19(25)28-10-2-6-21-7-11-26-12-8-21;21-15-12-14(13-16(22)19-15)2-1-8-26-17(23)3-4-18(24)27-11-7-20-5-9-25-10-6-20;/h6-7,16H,1-5,8-15H2,(H,22,24);6-7,11-12H,1-5,8-10H2,(H,21,24)(H2,22,23,25,28);4-5,13H,1-3,6-12,14H2,(H,20,22,23);3-4,12H,1-2,5-11,13H2,(H,19,21,22);1H4/b2*7-6+;5-4+;4-3+;
InChIKeyJDSCQQGAKWKKAT-PIGOCKMOSA-N
XLogP2.32
TPSA464.07 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds40
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001614.76
LogP ≤ 52.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate;4-O-[3-(2,4-dioxo-1H-pyrimidin-6-yl)propyl] 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate;methane;4-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate;4-O-[3-(2,4-dioxo-1H-pyrimidin-6-yl)propyl] 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate;methane;4-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate;4-O-[3-(2,4-dioxo-1H-pyrimidin-6-yl)propyl] 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate;methane;4-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate (CID 158886616) is 1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate;4-O-[3-(2,4-dioxo-1H-pyrimidin-6-yl)propyl] 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate;methane;4-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate;4-O-[3-(2,4-dioxo-1H-pyrimidin-6-yl)propyl] 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate;methane;4-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate;4-O-[3-(2,4-dioxo-1H-pyrimidin-6-yl)propyl] 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate;methane;4-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate is C.C=C1CC(CCCOC(=O)/C=C/C(=O)OCCCCN2CCOCC2)=CC(=O)N1.C=C1CC(CCCOC(=O)/C=C/C(=O)OCCCc2cc(=O)[nH]c(=O)[nH]2)=CC(=O)N1.O=C1C=C(CCCOC(=O)/C=C/C(=O)OCCCN2CCOCC2)CC(=O)N1.O=C1C=C(CCCOC(=O)/C=C/C(=O)OCCN2CCOCC2)CC(=O)N1.
What is the InChIKey of 1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate;4-O-[3-(2,4-dioxo-1H-pyrimidin-6-yl)propyl] 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate;methane;4-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate?
The InChIKey is JDSCQQGAKWKKAT-PIGOCKMOSA-N. The full InChI is InChI=1S/C21H30N2O6.C20H23N3O7.C19H26N2O7.C18H24N2O7.CH4/c1-17-15-18(16-19(24)22-17)5-4-12-29-21(26)7-6-20(25)28-11-3-2-8-23-9-13-27-14-10-23;1-13-10-14(11-16(24)21-13)4-2-8-29-18(26)6-7-19(27)30-9-3-5-15-12-17(25)23-20(28)22-15;22-16-13-15(14-17(23)20-16)3-1-9-27-18(24)4-5-19(25)28-10-2-6-21-7-11-26-12-8-21;21-15-12-14(13-16(22)19-15)2-1-8-26-17(23)3-4-18(24)27-11-7-20-5-9-25-10-6-20;/h6-7,16H,1-5,8-15H2,(H,22,24);6-7,11-12H,1-5,8-10H2,(H,21,24)(H2,22,23,25,28);4-5,13H,1-3,6-12,14H2,(H,20,22,23);3-4,12H,1-2,5-11,13H2,(H,19,21,22);1H4/b2*7-6+;5-4+;4-3+;.
What are the key properties of 1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate;4-O-[3-(2,4-dioxo-1H-pyrimidin-6-yl)propyl] 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate;methane;4-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate?
1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate;4-O-[3-(2,4-dioxo-1H-pyrimidin-6-yl)propyl] 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate;methane;4-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate has a molecular weight of 1614.76 g/mol, XLogP of 2.32, 40 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate;4-O-[3-(2,4-dioxo-1H-pyrimidin-6-yl)propyl] 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate;methane;4-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate is sourced from PubChem (CID 158886616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).