3-[3-carboxy-6-(dimethylamino)naphthalene-2-carbonyl]oxycarbonyl-7-(dimethylamino)naphthalene-2-carboxylic acid

C28H24N2O7 — CID 87630345

IUPAC3-[3-carboxy-6-(dimethylamino)naphthalene-2-carbonyl]oxycarbonyl-7-(dimethylamino)naphthalene-2-carboxylic acid
SMILESCN(C)c1ccc2cc(C(=O)OC(=O)c3cc4ccc(N(C)C)cc4cc3C(=O)O)c(C(=O)O)cc2c1
InChIInChI=1S/C28H24N2O7/c1-29(2)19-7-5-15-11-23(21(25(31)32)13-17(15)9-19)27(35)37-28(36)24-12-16-6-8-20(30(3)4)10-18(16)14-22(24)26(33)34/h5-14H,1-4H3,(H,31,32)(H,33,34)
InChIKeyCPSSBFDFSRRIMN-UHFFFAOYSA-N
MW500.51 g/mol
LogP4.52
Rot. Bonds6

About 3-[3-carboxy-6-(dimethylamino)naphthalene-2-carbonyl]oxycarbonyl-7-(dimethylamino)naphthalene-2-carboxylic acid

3-[3-carboxy-6-(dimethylamino)naphthalene-2-carbonyl]oxycarbonyl-7-(dimethylamino)naphthalene-2-carboxylic acid (PubChem CID 87630345) has the molecular formula C28H24N2O7 and a molecular weight of 500.51 g/mol. Its IUPAC name is 3-[3-carboxy-6-(dimethylamino)naphthalene-2-carbonyl]oxycarbonyl-7-(dimethylamino)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-carboxy-6-(dimethylamino)naphthalene-2-carbonyl]oxycarbonyl-7-(dimethylamino)naphthalene-2-carboxylic acid
PubChem CID87630345
Molecular FormulaC28H24N2O7
Molecular Weight500.51 g/mol
Exact Mass500.16
IUPAC Name3-[3-carboxy-6-(dimethylamino)naphthalene-2-carbonyl]oxycarbonyl-7-(dimethylamino)naphthalene-2-carboxylic acid
SMILESCN(C)c1ccc2cc(C(=O)OC(=O)c3cc4ccc(N(C)C)cc4cc3C(=O)O)c(C(=O)O)cc2c1
InChIInChI=1S/C28H24N2O7/c1-29(2)19-7-5-15-11-23(21(25(31)32)13-17(15)9-19)27(35)37-28(36)24-12-16-6-8-20(30(3)4)10-18(16)14-22(24)26(33)34/h5-14H,1-4H3,(H,31,32)(H,33,34)
InChIKeyCPSSBFDFSRRIMN-UHFFFAOYSA-N
XLogP4.52
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-carboxy-6-(dimethylamino)naphthalene-2-carbonyl]oxycarbonyl-7-(dimethylamino)naphthalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-(dimethylamino)-3-(methoxymethoxy)naphthalen-2-yl]ethanone
CID 153489902
1-[6-(dimethylamino)naphthalen-2-yl]ethanone
CID 15333970
5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid
CID 141440230
2-benzoyl-5-(dimethylamino)benzoic acid
CID 19812381
1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one;propane
CID 66749463
5-(dimethylamino)isoindole-2-carboxylic acid
CID 155164313
6-methoxy-N,N-dimethylnaphthalen-2-amine
CID 117043645
1-[6-(dimethylamino)naphthalen-2-yl]-2-hydroxyethanone
CID 177451598
7-(dimethylamino)-2-oxochromene-4-carboxylic acid
CID 46190449
4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid
CID 19934257
6-(dimethylamino)-3-hydroxynaphthalene-2-carbaldehyde
CID 72547952
6-(dimethylamino)-1H-indole-2-carboxylic acid;hydrochloride
CID 17389553

Frequently Asked Questions

What is the IUPAC name of 3-[3-carboxy-6-(dimethylamino)naphthalene-2-carbonyl]oxycarbonyl-7-(dimethylamino)naphthalene-2-carboxylic acid?
The IUPAC name of 3-[3-carboxy-6-(dimethylamino)naphthalene-2-carbonyl]oxycarbonyl-7-(dimethylamino)naphthalene-2-carboxylic acid (CID 87630345) is 3-[3-carboxy-6-(dimethylamino)naphthalene-2-carbonyl]oxycarbonyl-7-(dimethylamino)naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-[3-carboxy-6-(dimethylamino)naphthalene-2-carbonyl]oxycarbonyl-7-(dimethylamino)naphthalene-2-carboxylic acid?
The canonical SMILES for 3-[3-carboxy-6-(dimethylamino)naphthalene-2-carbonyl]oxycarbonyl-7-(dimethylamino)naphthalene-2-carboxylic acid is CN(C)c1ccc2cc(C(=O)OC(=O)c3cc4ccc(N(C)C)cc4cc3C(=O)O)c(C(=O)O)cc2c1.
What is the InChIKey of 3-[3-carboxy-6-(dimethylamino)naphthalene-2-carbonyl]oxycarbonyl-7-(dimethylamino)naphthalene-2-carboxylic acid?
The InChIKey is CPSSBFDFSRRIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O7/c1-29(2)19-7-5-15-11-23(21(25(31)32)13-17(15)9-19)27(35)37-28(36)24-12-16-6-8-20(30(3)4)10-18(16)14-22(24)26(33)34/h5-14H,1-4H3,(H,31,32)(H,33,34).
What are the key properties of 3-[3-carboxy-6-(dimethylamino)naphthalene-2-carbonyl]oxycarbonyl-7-(dimethylamino)naphthalene-2-carboxylic acid?
3-[3-carboxy-6-(dimethylamino)naphthalene-2-carbonyl]oxycarbonyl-7-(dimethylamino)naphthalene-2-carboxylic acid has a molecular weight of 500.51 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-carboxy-6-(dimethylamino)naphthalene-2-carbonyl]oxycarbonyl-7-(dimethylamino)naphthalene-2-carboxylic acid is sourced from PubChem (CID 87630345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).