5-[(E,3Z)-3-[5-cyano-4-methyl-1-(2-morpholin-4-ylethyl)-2,6-dioxo-3-pyridinylidene]prop-1-enyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile

C29H34N6O6 — CID 22623430

IUPAC5-[(E,3Z)-3-[5-cyano-4-methyl-1-(2-morpholin-4-ylethyl)-2,6-dioxo-3-pyridinylidene]prop-1-enyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CCN2CCOCC2)C(=O)/C1=C\C=C\c1c(C)c(C#N)c(=O)n(CCN2CCOCC2)c1O
InChIInChI=1S/C29H34N6O6/c1-20-22(26(36)34(28(38)24(20)18-30)8-6-32-10-14-40-15-11-32)4-3-5-23-21(2)25(19-31)29(39)35(27(23)37)9-7-33-12-16-41-17-13-33/h3-5,36H,6-17H2,1-2H3/b4-3+,23-5-
InChIKeyOKMQIIFIRFQVTE-NKPOGMBPSA-N
MW562.63 g/mol
LogP0.55
Rot. Bonds8

About 5-[(E,3Z)-3-[5-cyano-4-methyl-1-(2-morpholin-4-ylethyl)-2,6-dioxo-3-pyridinylidene]prop-1-enyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile

5-[(E,3Z)-3-[5-cyano-4-methyl-1-(2-morpholin-4-ylethyl)-2,6-dioxo-3-pyridinylidene]prop-1-enyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile (PubChem CID 22623430) has the molecular formula C29H34N6O6 and a molecular weight of 562.63 g/mol. Its IUPAC name is 5-[(E,3Z)-3-[5-cyano-4-methyl-1-(2-morpholin-4-ylethyl)-2,6-dioxo-3-pyridinylidene]prop-1-enyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(E,3Z)-3-[5-cyano-4-methyl-1-(2-morpholin-4-ylethyl)-2,6-dioxo-3-pyridinylidene]prop-1-enyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
PubChem CID22623430
Molecular FormulaC29H34N6O6
Molecular Weight562.63 g/mol
Exact Mass562.25
IUPAC Name5-[(E,3Z)-3-[5-cyano-4-methyl-1-(2-morpholin-4-ylethyl)-2,6-dioxo-3-pyridinylidene]prop-1-enyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CCN2CCOCC2)C(=O)/C1=C\C=C\c1c(C)c(C#N)c(=O)n(CCN2CCOCC2)c1O
InChIInChI=1S/C29H34N6O6/c1-20-22(26(36)34(28(38)24(20)18-30)8-6-32-10-14-40-15-11-32)4-3-5-23-21(2)25(19-31)29(39)35(27(23)37)9-7-33-12-16-41-17-13-33/h3-5,36H,6-17H2,1-2H3/b4-3+,23-5-
InChIKeyOKMQIIFIRFQVTE-NKPOGMBPSA-N
XLogP0.55
TPSA152.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E,3Z)-3-[5-cyano-4-methyl-1-(2-morpholin-4-ylethyl)-2,6-dioxo-3-pyridinylidene]prop-1-enyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(E,3Z)-3-[5-cyano-4-methyl-1-(2-morpholin-4-ylethyl)-2,6-dioxo-3-pyridinylidene]prop-1-enyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile (CID 22623430) is 5-[(E,3Z)-3-[5-cyano-4-methyl-1-(2-morpholin-4-ylethyl)-2,6-dioxo-3-pyridinylidene]prop-1-enyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(E,3Z)-3-[5-cyano-4-methyl-1-(2-morpholin-4-ylethyl)-2,6-dioxo-3-pyridinylidene]prop-1-enyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(E,3Z)-3-[5-cyano-4-methyl-1-(2-morpholin-4-ylethyl)-2,6-dioxo-3-pyridinylidene]prop-1-enyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(CCN2CCOCC2)C(=O)/C1=C\C=C\c1c(C)c(C#N)c(=O)n(CCN2CCOCC2)c1O.
What is the InChIKey of 5-[(E,3Z)-3-[5-cyano-4-methyl-1-(2-morpholin-4-ylethyl)-2,6-dioxo-3-pyridinylidene]prop-1-enyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is OKMQIIFIRFQVTE-NKPOGMBPSA-N. The full InChI is InChI=1S/C29H34N6O6/c1-20-22(26(36)34(28(38)24(20)18-30)8-6-32-10-14-40-15-11-32)4-3-5-23-21(2)25(19-31)29(39)35(27(23)37)9-7-33-12-16-41-17-13-33/h3-5,36H,6-17H2,1-2H3/b4-3+,23-5-.
What are the key properties of 5-[(E,3Z)-3-[5-cyano-4-methyl-1-(2-morpholin-4-ylethyl)-2,6-dioxo-3-pyridinylidene]prop-1-enyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile?
5-[(E,3Z)-3-[5-cyano-4-methyl-1-(2-morpholin-4-ylethyl)-2,6-dioxo-3-pyridinylidene]prop-1-enyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 562.63 g/mol, XLogP of 0.55, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E,3Z)-3-[5-cyano-4-methyl-1-(2-morpholin-4-ylethyl)-2,6-dioxo-3-pyridinylidene]prop-1-enyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 22623430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).