(4Z)-N-[2-[3,6-dioxo-5-[[2-oxo-2-(4-oxocyclohexyl)ethyl]amino]cyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methylidenehepta-4,6-dienamide

C24H26N2O6 — CID 142171643

IUPAC(4Z)-N-[2-[3,6-dioxo-5-[[2-oxo-2-(4-oxocyclohexyl)ethyl]amino]cyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methylidenehepta-4,6-dienamide
SMILESC=C/C=C\C(=C)CC(=O)NCC(=O)C1=CC(=O)C=C(NCC(=O)C2CCC(=O)CC2)C1=O
InChIInChI=1S/C24H26N2O6/c1-3-4-5-15(2)10-23(31)26-14-22(30)19-11-18(28)12-20(24(19)32)25-13-21(29)16-6-8-17(27)9-7-16/h3-5,11-12,16,25H,1-2,6-10,13-14H2,(H,26,31)/b5-4-
InChIKeyWXCUNHUDZDOKKT-PLNGDYQASA-N
MW438.48 g/mol
LogP1.24
Rot. Bonds11

About (4Z)-N-[2-[3,6-dioxo-5-[[2-oxo-2-(4-oxocyclohexyl)ethyl]amino]cyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methylidenehepta-4,6-dienamide

(4Z)-N-[2-[3,6-dioxo-5-[[2-oxo-2-(4-oxocyclohexyl)ethyl]amino]cyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methylidenehepta-4,6-dienamide (PubChem CID 142171643) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is (4Z)-N-[2-[3,6-dioxo-5-[[2-oxo-2-(4-oxocyclohexyl)ethyl]amino]cyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methylidenehepta-4,6-dienamide.

Molecular Properties

Compound Name(4Z)-N-[2-[3,6-dioxo-5-[[2-oxo-2-(4-oxocyclohexyl)ethyl]amino]cyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methylidenehepta-4,6-dienamide
PubChem CID142171643
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name(4Z)-N-[2-[3,6-dioxo-5-[[2-oxo-2-(4-oxocyclohexyl)ethyl]amino]cyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methylidenehepta-4,6-dienamide
SMILESC=C/C=C\C(=C)CC(=O)NCC(=O)C1=CC(=O)C=C(NCC(=O)C2CCC(=O)CC2)C1=O
InChIInChI=1S/C24H26N2O6/c1-3-4-5-15(2)10-23(31)26-14-22(30)19-11-18(28)12-20(24(19)32)25-13-21(29)16-6-8-17(27)9-7-16/h3-5,11-12,16,25H,1-2,6-10,13-14H2,(H,26,31)/b5-4-
InChIKeyWXCUNHUDZDOKKT-PLNGDYQASA-N
XLogP1.24
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4Z)-N-[2-[3,6-dioxo-5-[[2-oxo-2-(4-oxocyclohexyl)ethyl]amino]cyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methylidenehepta-4,6-dienamide with MolForge

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Related Compounds

N-(4-cyclohexyl-4-oxobutyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 67676870
2-cyclohexyl-N-[2-[3,6-dioxo-5-[[2-oxo-2-(4-oxocyclohexyl)ethyl]amino]cyclohexa-1,4-dien-1-yl]-2-oxoethyl]acetamide
CID 142171615
2-(2-oxo-1H-pyridin-3-yl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 171580807
(4Z,6Z,10Z)-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione
CID 173556741
(4E,6E,10E)-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione
CID 173556742
19-(Prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione
CID 173556743
N-(4-amino-5-oxo-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl)acetamide
CID 175176723

Frequently Asked Questions

What is the IUPAC name of (4Z)-N-[2-[3,6-dioxo-5-[[2-oxo-2-(4-oxocyclohexyl)ethyl]amino]cyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methylidenehepta-4,6-dienamide?
The IUPAC name of (4Z)-N-[2-[3,6-dioxo-5-[[2-oxo-2-(4-oxocyclohexyl)ethyl]amino]cyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methylidenehepta-4,6-dienamide (CID 142171643) is (4Z)-N-[2-[3,6-dioxo-5-[[2-oxo-2-(4-oxocyclohexyl)ethyl]amino]cyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methylidenehepta-4,6-dienamide.
What is the SMILES notation for (4Z)-N-[2-[3,6-dioxo-5-[[2-oxo-2-(4-oxocyclohexyl)ethyl]amino]cyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methylidenehepta-4,6-dienamide?
The canonical SMILES for (4Z)-N-[2-[3,6-dioxo-5-[[2-oxo-2-(4-oxocyclohexyl)ethyl]amino]cyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methylidenehepta-4,6-dienamide is C=C/C=C\C(=C)CC(=O)NCC(=O)C1=CC(=O)C=C(NCC(=O)C2CCC(=O)CC2)C1=O.
What is the InChIKey of (4Z)-N-[2-[3,6-dioxo-5-[[2-oxo-2-(4-oxocyclohexyl)ethyl]amino]cyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methylidenehepta-4,6-dienamide?
The InChIKey is WXCUNHUDZDOKKT-PLNGDYQASA-N. The full InChI is InChI=1S/C24H26N2O6/c1-3-4-5-15(2)10-23(31)26-14-22(30)19-11-18(28)12-20(24(19)32)25-13-21(29)16-6-8-17(27)9-7-16/h3-5,11-12,16,25H,1-2,6-10,13-14H2,(H,26,31)/b5-4-.
What are the key properties of (4Z)-N-[2-[3,6-dioxo-5-[[2-oxo-2-(4-oxocyclohexyl)ethyl]amino]cyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methylidenehepta-4,6-dienamide?
(4Z)-N-[2-[3,6-dioxo-5-[[2-oxo-2-(4-oxocyclohexyl)ethyl]amino]cyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methylidenehepta-4,6-dienamide has a molecular weight of 438.48 g/mol, XLogP of 1.24, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N-[2-[3,6-dioxo-5-[[2-oxo-2-(4-oxocyclohexyl)ethyl]amino]cyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methylidenehepta-4,6-dienamide is sourced from PubChem (CID 142171643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).