3-[3-(7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl)phenyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid

C30H36N2O8 — CID 102140806

IUPAC3-[3-(7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl)phenyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESCC1(C(=O)O)CC2(C)CC(C)(C1)C(=O)N(c1cccc(N3C(=O)C4(C)CC(C)(C(=O)O)CC(C)(C4)C3=O)c1)C2=O
InChIInChI=1S/C30H36N2O8/c1-25-11-26(2,14-29(5,13-25)23(37)38)20(34)31(19(25)33)17-8-7-9-18(10-17)32-21(35)27(3)12-28(4,22(32)36)16-30(6,15-27)24(39)40/h7-10H,11-16H2,1-6H3,(H,37,38)(H,39,40)
InChIKeyJTJXOXKOTJNUPT-UHFFFAOYSA-N
MW552.62 g/mol
LogP4.01
Rot. Bonds4

About 3-[3-(7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl)phenyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid

3-[3-(7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl)phenyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid (PubChem CID 102140806) has the molecular formula C30H36N2O8 and a molecular weight of 552.62 g/mol. Its IUPAC name is 3-[3-(7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl)phenyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid.

Molecular Properties

Compound Name3-[3-(7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl)phenyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
PubChem CID102140806
Molecular FormulaC30H36N2O8
Molecular Weight552.62 g/mol
Exact Mass552.25
IUPAC Name3-[3-(7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl)phenyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESCC1(C(=O)O)CC2(C)CC(C)(C1)C(=O)N(c1cccc(N3C(=O)C4(C)CC(C)(C(=O)O)CC(C)(C4)C3=O)c1)C2=O
InChIInChI=1S/C30H36N2O8/c1-25-11-26(2,14-29(5,13-25)23(37)38)20(34)31(19(25)33)17-8-7-9-18(10-17)32-21(35)27(3)12-28(4,22(32)36)16-30(6,15-27)24(39)40/h7-10H,11-16H2,1-6H3,(H,37,38)(H,39,40)
InChIKeyJTJXOXKOTJNUPT-UHFFFAOYSA-N
XLogP4.01
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-(7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl)phenyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid with MolForge

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Related Compounds

(1S,5R)-3-[[3-[[(1R,5S)-7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenyl]methyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 101127329
N-(3-acetylphenyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
CID 4731195
1,3,5,7-tetramethyl-N-(6-methyl-2-pyridinyl)-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
CID 4731167
N-[3-(2,5-dioxoimidazolidin-1-yl)phenyl]-1-hydroxy-3,3-dimethylcyclohexane-1-carboxamide
CID 126821136
3,3-difluoro-1-methylcyclobutane-1-carboxylic acid
CID 23446853
1-(3-hydroxyphenyl)-3-methyl-3-phenylpyrrolidine-2,5-dione
CID 60886395
1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane
CID 145439444
3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 55166924
3-(3-methoxyphenyl)-4-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 115064566
trans-(3S,5S)-1,3,5-trimethyl-3,5-bis(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 101246835
3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile
CID 113308344
3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)benzoic acid
CID 11836675

Frequently Asked Questions

What is the IUPAC name of 3-[3-(7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl)phenyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The IUPAC name of 3-[3-(7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl)phenyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid (CID 102140806) is 3-[3-(7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl)phenyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid.
What is the SMILES notation for 3-[3-(7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl)phenyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The canonical SMILES for 3-[3-(7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl)phenyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid is CC1(C(=O)O)CC2(C)CC(C)(C1)C(=O)N(c1cccc(N3C(=O)C4(C)CC(C)(C(=O)O)CC(C)(C4)C3=O)c1)C2=O.
What is the InChIKey of 3-[3-(7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl)phenyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The InChIKey is JTJXOXKOTJNUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O8/c1-25-11-26(2,14-29(5,13-25)23(37)38)20(34)31(19(25)33)17-8-7-9-18(10-17)32-21(35)27(3)12-28(4,22(32)36)16-30(6,15-27)24(39)40/h7-10H,11-16H2,1-6H3,(H,37,38)(H,39,40).
What are the key properties of 3-[3-(7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl)phenyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
3-[3-(7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl)phenyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid has a molecular weight of 552.62 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl)phenyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid is sourced from PubChem (CID 102140806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).