(E,2Z,5Z)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)-2-(1,3,3-trimethylindol-2-ylidene)pent-3-enenitrile

C22H24N4O3 — CID 25156263

IUPAC(E,2Z,5Z)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)-2-(1,3,3-trimethylindol-2-ylidene)pent-3-enenitrile
SMILESCN1C(=O)/C(=C\C=C\C(C#N)=C2\N(C)c3ccccc3C2(C)C)C(O)N(C)C1=O
InChIInChI=1S/C22H24N4O3/c1-22(2)16-11-6-7-12-17(16)24(3)18(22)14(13-23)9-8-10-15-19(27)25(4)21(29)26(5)20(15)28/h6-12,19,27H,1-5H3/b9-8+,15-10-,18-14-
InChIKeyAXWVMNWMDAKSKU-AJLVVRSISA-N
MW392.46 g/mol
LogP2.52
Rot. Bonds2

About (E,2Z,5Z)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)-2-(1,3,3-trimethylindol-2-ylidene)pent-3-enenitrile

(E,2Z,5Z)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)-2-(1,3,3-trimethylindol-2-ylidene)pent-3-enenitrile (PubChem CID 25156263) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is (E,2Z,5Z)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)-2-(1,3,3-trimethylindol-2-ylidene)pent-3-enenitrile.

Molecular Properties

Compound Name(E,2Z,5Z)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)-2-(1,3,3-trimethylindol-2-ylidene)pent-3-enenitrile
PubChem CID25156263
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name(E,2Z,5Z)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)-2-(1,3,3-trimethylindol-2-ylidene)pent-3-enenitrile
SMILESCN1C(=O)/C(=C\C=C\C(C#N)=C2\N(C)c3ccccc3C2(C)C)C(O)N(C)C1=O
InChIInChI=1S/C22H24N4O3/c1-22(2)16-11-6-7-12-17(16)24(3)18(22)14(13-23)9-8-10-15-19(27)25(4)21(29)26(5)20(15)28/h6-12,19,27H,1-5H3/b9-8+,15-10-,18-14-
InChIKeyAXWVMNWMDAKSKU-AJLVVRSISA-N
XLogP2.52
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)pent-3-enenitrile
CID 123532083
(2E)-2-(1,3,3-trimethylindol-2-ylidene)propanenitrile
CID 14170385
2,4-bis[(1E)-1-(1,3,3-trimethylindol-2-ylidene)ethyl]cyclobutane-1,3-diol
CID 149131412
2-[3-oxo-2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutylidene]propanedinitrile
CID 139242461
2-[2-cyano-2-(1,3,3-trimethylindol-2-ylidene)acetyl]oxyethyl 2-methylprop-2-enoate
CID 76619861
(E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one
CID 44669507
(5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
CID 58473455
9,9,10-trimethylacridine
CID 610451
(5Z)-1-benzyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
CID 59045208
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
(3S)-1,3-dimethyl-3-phenylsulfanylindol-2-one
CID 139037177
(3R)-3-hydroxy-1,3-dimethylindol-2-one
CID 102086681

Frequently Asked Questions

What is the IUPAC name of (E,2Z,5Z)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)-2-(1,3,3-trimethylindol-2-ylidene)pent-3-enenitrile?
The IUPAC name of (E,2Z,5Z)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)-2-(1,3,3-trimethylindol-2-ylidene)pent-3-enenitrile (CID 25156263) is (E,2Z,5Z)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)-2-(1,3,3-trimethylindol-2-ylidene)pent-3-enenitrile.
What is the SMILES notation for (E,2Z,5Z)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)-2-(1,3,3-trimethylindol-2-ylidene)pent-3-enenitrile?
The canonical SMILES for (E,2Z,5Z)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)-2-(1,3,3-trimethylindol-2-ylidene)pent-3-enenitrile is CN1C(=O)/C(=C\C=C\C(C#N)=C2\N(C)c3ccccc3C2(C)C)C(O)N(C)C1=O.
What is the InChIKey of (E,2Z,5Z)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)-2-(1,3,3-trimethylindol-2-ylidene)pent-3-enenitrile?
The InChIKey is AXWVMNWMDAKSKU-AJLVVRSISA-N. The full InChI is InChI=1S/C22H24N4O3/c1-22(2)16-11-6-7-12-17(16)24(3)18(22)14(13-23)9-8-10-15-19(27)25(4)21(29)26(5)20(15)28/h6-12,19,27H,1-5H3/b9-8+,15-10-,18-14-.
What are the key properties of (E,2Z,5Z)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)-2-(1,3,3-trimethylindol-2-ylidene)pent-3-enenitrile?
(E,2Z,5Z)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)-2-(1,3,3-trimethylindol-2-ylidene)pent-3-enenitrile has a molecular weight of 392.46 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2Z,5Z)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)-2-(1,3,3-trimethylindol-2-ylidene)pent-3-enenitrile is sourced from PubChem (CID 25156263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).