3-[[4-[[4-(N-(3-carboxybicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)anilino)phenyl]methyl]phenyl]-phenylcarbamoyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid

C43H34N2O6 — CID 100931671

IUPAC3-[[4-[[4-(N-(3-carboxybicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)anilino)phenyl]methyl]phenyl]-phenylcarbamoyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
SMILESO=C(O)C1=C(C(=O)N(c2ccccc2)c2ccc(Cc3ccc(N(C(=O)C4=C(C(=O)O)C5C=CC4C5)c4ccccc4)cc3)cc2)C2C=CC1C2
InChIInChI=1S/C43H34N2O6/c46-40(36-28-15-17-30(24-28)38(36)42(48)49)44(32-7-3-1-4-8-32)34-19-11-26(12-20-34)23-27-13-21-35(22-14-27)45(33-9-5-2-6-10-33)41(47)37-29-16-18-31(25-29)39(37)43(50)51/h1-22,28-31H,23-25H2,(H,48,49)(H,50,51)
InChIKeyJLLRPLREEFMNCP-UHFFFAOYSA-N
MW674.75 g/mol
LogP7.78
Rot. Bonds10

About 3-[[4-[[4-(N-(3-carboxybicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)anilino)phenyl]methyl]phenyl]-phenylcarbamoyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid

3-[[4-[[4-(N-(3-carboxybicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)anilino)phenyl]methyl]phenyl]-phenylcarbamoyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid (PubChem CID 100931671) has the molecular formula C43H34N2O6 and a molecular weight of 674.75 g/mol. Its IUPAC name is 3-[[4-[[4-(N-(3-carboxybicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)anilino)phenyl]methyl]phenyl]-phenylcarbamoyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[4-(N-(3-carboxybicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)anilino)phenyl]methyl]phenyl]-phenylcarbamoyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
PubChem CID100931671
Molecular FormulaC43H34N2O6
Molecular Weight674.75 g/mol
Exact Mass674.24
IUPAC Name3-[[4-[[4-(N-(3-carboxybicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)anilino)phenyl]methyl]phenyl]-phenylcarbamoyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
SMILESO=C(O)C1=C(C(=O)N(c2ccccc2)c2ccc(Cc3ccc(N(C(=O)C4=C(C(=O)O)C5C=CC4C5)c4ccccc4)cc3)cc2)C2C=CC1C2
InChIInChI=1S/C43H34N2O6/c46-40(36-28-15-17-30(24-28)38(36)42(48)49)44(32-7-3-1-4-8-32)34-19-11-26(12-20-34)23-27-13-21-35(22-14-27)45(33-9-5-2-6-10-33)41(47)37-29-16-18-31(25-29)39(37)43(50)51/h1-22,28-31H,23-25H2,(H,48,49)(H,50,51)
InChIKeyJLLRPLREEFMNCP-UHFFFAOYSA-N
XLogP7.78
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.75
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[4-[[4-(N-(3-carboxybicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)anilino)phenyl]methyl]phenyl]-phenylcarbamoyl]bicyclo[2.2.1]hepta-2,5-diene-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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(N-(3-carboxybicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)anilino)phenyl]methyl]phenyl]-phenylcarbamoyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The IUPAC name of 3-[[4-[[4-(N-(3-carboxybicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)anilino)phenyl]methyl]phenyl]-phenylcarbamoyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid (CID 100931671) is 3-[[4-[[4-(N-(3-carboxybicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)anilino)phenyl]methyl]phenyl]-phenylcarbamoyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[[4-(N-(3-carboxybicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)anilino)phenyl]methyl]phenyl]-phenylcarbamoyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The canonical SMILES for 3-[[4-[[4-(N-(3-carboxybicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)anilino)phenyl]methyl]phenyl]-phenylcarbamoyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid is O=C(O)C1=C(C(=O)N(c2ccccc2)c2ccc(Cc3ccc(N(C(=O)C4=C(C(=O)O)C5C=CC4C5)c4ccccc4)cc3)cc2)C2C=CC1C2.
What is the InChIKey of 3-[[4-[[4-(N-(3-carboxybicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)anilino)phenyl]methyl]phenyl]-phenylcarbamoyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The InChIKey is JLLRPLREEFMNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34N2O6/c46-40(36-28-15-17-30(24-28)38(36)42(48)49)44(32-7-3-1-4-8-32)34-19-11-26(12-20-34)23-27-13-21-35(22-14-27)45(33-9-5-2-6-10-33)41(47)37-29-16-18-31(25-29)39(37)43(50)51/h1-22,28-31H,23-25H2,(H,48,49)(H,50,51).
What are the key properties of 3-[[4-[[4-(N-(3-carboxybicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)anilino)phenyl]methyl]phenyl]-phenylcarbamoyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
3-[[4-[[4-(N-(3-carboxybicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)anilino)phenyl]methyl]phenyl]-phenylcarbamoyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid has a molecular weight of 674.75 g/mol, XLogP of 7.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(N-(3-carboxybicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)anilino)phenyl]methyl]phenyl]-phenylcarbamoyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid is sourced from PubChem (CID 100931671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).