6-(4,4-diethyl-2,6-dioxocyclohexylidene)-6-hydroxy-3,3,5,5-tetramethyl-N-(1,10-phenanthrolin-5-yl)hexanamide

C32H39N3O4 — CID 143232858

IUPAC6-(4,4-diethyl-2,6-dioxocyclohexylidene)-6-hydroxy-3,3,5,5-tetramethyl-N-(1,10-phenanthrolin-5-yl)hexanamide
SMILESCCC1(CC)CC(=O)C(=C(O)C(C)(C)CC(C)(C)CC(=O)Nc2cc3cccnc3c3ncccc23)C(=O)C1
InChIInChI=1S/C32H39N3O4/c1-7-32(8-2)16-23(36)26(24(37)17-32)29(39)31(5,6)19-30(3,4)18-25(38)35-22-15-20-11-9-13-33-27(20)28-21(22)12-10-14-34-28/h9-15,39H,7-8,16-19H2,1-6H3,(H,35,38)
InChIKeyBIEUDHSBKQQWDX-UHFFFAOYSA-N
MW529.68 g/mol
LogP7.10
Rot. Bonds8

About 6-(4,4-diethyl-2,6-dioxocyclohexylidene)-6-hydroxy-3,3,5,5-tetramethyl-N-(1,10-phenanthrolin-5-yl)hexanamide

6-(4,4-diethyl-2,6-dioxocyclohexylidene)-6-hydroxy-3,3,5,5-tetramethyl-N-(1,10-phenanthrolin-5-yl)hexanamide (PubChem CID 143232858) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is 6-(4,4-diethyl-2,6-dioxocyclohexylidene)-6-hydroxy-3,3,5,5-tetramethyl-N-(1,10-phenanthrolin-5-yl)hexanamide.

Molecular Properties

Compound Name6-(4,4-diethyl-2,6-dioxocyclohexylidene)-6-hydroxy-3,3,5,5-tetramethyl-N-(1,10-phenanthrolin-5-yl)hexanamide
PubChem CID143232858
Molecular FormulaC32H39N3O4
Molecular Weight529.68 g/mol
Exact Mass529.29
IUPAC Name6-(4,4-diethyl-2,6-dioxocyclohexylidene)-6-hydroxy-3,3,5,5-tetramethyl-N-(1,10-phenanthrolin-5-yl)hexanamide
SMILESCCC1(CC)CC(=O)C(=C(O)C(C)(C)CC(C)(C)CC(=O)Nc2cc3cccnc3c3ncccc23)C(=O)C1
InChIInChI=1S/C32H39N3O4/c1-7-32(8-2)16-23(36)26(24(37)17-32)29(39)31(5,6)19-30(3,4)18-25(38)35-22-15-20-11-9-13-33-27(20)28-21(22)12-10-14-34-28/h9-15,39H,7-8,16-19H2,1-6H3,(H,35,38)
InChIKeyBIEUDHSBKQQWDX-UHFFFAOYSA-N
XLogP7.10
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-3-methyl-N-(1,10-phenanthrolin-5-yl)heptanamide
CID 144610995
ethane;5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoic acid
CID 144761202
6-oxo-N-(1,10-phenanthrolin-5-yl)heptanamide
CID 20704834
4-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxo-N-(1,10-phenanthrolin-5-yl)butanamide
CID 91324787
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
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
2-[(2-methylpropan-2-yl)oxy]-N-(8-methylquinolin-5-yl)acetamide
CID 115949975
1,3,3-trimethyl-N-(1,10-phenanthrolin-5-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 5024265
N-[[6-[(1,10-phenanthrolin-5-ylamino)methyl]-2-pyridinyl]methyl]-1,10-phenanthrolin-5-amine
CID 132513904
N-(8-aminoquinolin-5-yl)-3-methoxy-3-methylbutanamide
CID 103017990

Frequently Asked Questions

What is the IUPAC name of 6-(4,4-diethyl-2,6-dioxocyclohexylidene)-6-hydroxy-3,3,5,5-tetramethyl-N-(1,10-phenanthrolin-5-yl)hexanamide?
The IUPAC name of 6-(4,4-diethyl-2,6-dioxocyclohexylidene)-6-hydroxy-3,3,5,5-tetramethyl-N-(1,10-phenanthrolin-5-yl)hexanamide (CID 143232858) is 6-(4,4-diethyl-2,6-dioxocyclohexylidene)-6-hydroxy-3,3,5,5-tetramethyl-N-(1,10-phenanthrolin-5-yl)hexanamide.
What is the SMILES notation for 6-(4,4-diethyl-2,6-dioxocyclohexylidene)-6-hydroxy-3,3,5,5-tetramethyl-N-(1,10-phenanthrolin-5-yl)hexanamide?
The canonical SMILES for 6-(4,4-diethyl-2,6-dioxocyclohexylidene)-6-hydroxy-3,3,5,5-tetramethyl-N-(1,10-phenanthrolin-5-yl)hexanamide is CCC1(CC)CC(=O)C(=C(O)C(C)(C)CC(C)(C)CC(=O)Nc2cc3cccnc3c3ncccc23)C(=O)C1.
What is the InChIKey of 6-(4,4-diethyl-2,6-dioxocyclohexylidene)-6-hydroxy-3,3,5,5-tetramethyl-N-(1,10-phenanthrolin-5-yl)hexanamide?
The InChIKey is BIEUDHSBKQQWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-7-32(8-2)16-23(36)26(24(37)17-32)29(39)31(5,6)19-30(3,4)18-25(38)35-22-15-20-11-9-13-33-27(20)28-21(22)12-10-14-34-28/h9-15,39H,7-8,16-19H2,1-6H3,(H,35,38).
What are the key properties of 6-(4,4-diethyl-2,6-dioxocyclohexylidene)-6-hydroxy-3,3,5,5-tetramethyl-N-(1,10-phenanthrolin-5-yl)hexanamide?
6-(4,4-diethyl-2,6-dioxocyclohexylidene)-6-hydroxy-3,3,5,5-tetramethyl-N-(1,10-phenanthrolin-5-yl)hexanamide has a molecular weight of 529.68 g/mol, XLogP of 7.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-diethyl-2,6-dioxocyclohexylidene)-6-hydroxy-3,3,5,5-tetramethyl-N-(1,10-phenanthrolin-5-yl)hexanamide is sourced from PubChem (CID 143232858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).