4-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxo-N-(1,10-phenanthrolin-5-yl)butanamide

C24H23N3O4 — CID 91324787

IUPAC4-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxo-N-(1,10-phenanthrolin-5-yl)butanamide
SMILESCC1(C)CC(=O)C(C(=O)CCC(=O)Nc2cc3cccnc3c3ncccc23)C(=O)C1
InChIInChI=1S/C24H23N3O4/c1-24(2)12-18(29)21(19(30)13-24)17(28)7-8-20(31)27-16-11-14-5-3-9-25-22(14)23-15(16)6-4-10-26-23/h3-6,9-11,21H,7-8,12-13H2,1-2H3,(H,27,31)
InChIKeyIIGPYSMDOFOIOR-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.65
Rot. Bonds5

About 4-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxo-N-(1,10-phenanthrolin-5-yl)butanamide

4-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxo-N-(1,10-phenanthrolin-5-yl)butanamide (PubChem CID 91324787) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 4-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxo-N-(1,10-phenanthrolin-5-yl)butanamide.

Molecular Properties

Compound Name4-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxo-N-(1,10-phenanthrolin-5-yl)butanamide
PubChem CID91324787
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name4-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxo-N-(1,10-phenanthrolin-5-yl)butanamide
SMILESCC1(C)CC(=O)C(C(=O)CCC(=O)Nc2cc3cccnc3c3ncccc23)C(=O)C1
InChIInChI=1S/C24H23N3O4/c1-24(2)12-18(29)21(19(30)13-24)17(28)7-8-20(31)27-16-11-14-5-3-9-25-22(14)23-15(16)6-4-10-26-23/h3-6,9-11,21H,7-8,12-13H2,1-2H3,(H,27,31)
InChIKeyIIGPYSMDOFOIOR-UHFFFAOYSA-N
XLogP3.65
TPSA106.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-oxo-N-(1,10-phenanthrolin-5-yl)heptanamide
CID 20704834
ethane;5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoic acid
CID 144761202
10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoic acid
CID 68544848
methyl 10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoate
CID 68545365
N-(1,10-phenanthrolin-5-yl)adamantane-1-carboxamide
CID 102048380
1,3,3-trimethyl-N-(1,10-phenanthrolin-5-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 5024265
6-(4,4-diethyl-2,6-dioxocyclohexylidene)-6-hydroxy-3,3,5,5-tetramethyl-N-(1,10-phenanthrolin-5-yl)hexanamide
CID 143232858
3-ethyl-3-methyl-N-(1,10-phenanthrolin-5-yl)heptanamide
CID 144610995
4-amino-N-(1,10-phenanthrolin-5-yl)butanamide;4-N-(3-aminopropyl)-7-N-methyl-1,10-phenanthroline-4,7-dicarboxamide
CID 162227256
azanide;2-[bis[2-[carboxymethyl-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]amino]ethyl]amino]acetic acid;carbanide;gadolinium(3+);bis(iridium)
CID 171460074
methyl 4-oxo-4-(quinolin-8-ylamino)butanoate
CID 47150813
N-(7,8-dimethylquinolin-5-yl)-2-pyrrolidin-1-ylacetamide
CID 155953753

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxo-N-(1,10-phenanthrolin-5-yl)butanamide?
The IUPAC name of 4-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxo-N-(1,10-phenanthrolin-5-yl)butanamide (CID 91324787) is 4-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxo-N-(1,10-phenanthrolin-5-yl)butanamide.
What is the SMILES notation for 4-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxo-N-(1,10-phenanthrolin-5-yl)butanamide?
The canonical SMILES for 4-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxo-N-(1,10-phenanthrolin-5-yl)butanamide is CC1(C)CC(=O)C(C(=O)CCC(=O)Nc2cc3cccnc3c3ncccc23)C(=O)C1.
What is the InChIKey of 4-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxo-N-(1,10-phenanthrolin-5-yl)butanamide?
The InChIKey is IIGPYSMDOFOIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-24(2)12-18(29)21(19(30)13-24)17(28)7-8-20(31)27-16-11-14-5-3-9-25-22(14)23-15(16)6-4-10-26-23/h3-6,9-11,21H,7-8,12-13H2,1-2H3,(H,27,31).
What are the key properties of 4-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxo-N-(1,10-phenanthrolin-5-yl)butanamide?
4-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxo-N-(1,10-phenanthrolin-5-yl)butanamide has a molecular weight of 417.47 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxo-N-(1,10-phenanthrolin-5-yl)butanamide is sourced from PubChem (CID 91324787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).