4-[13-(4-aminophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid

C27H15N3O6 — CID 118136407

IUPAC4-[13-(4-aminophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid
SMILESNc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C(=O)O)cc2)C4=O)cc1
InChIInChI=1S/C27H15N3O6/c28-14-3-7-16(8-4-14)30-25(33)19-11-9-17-21-18(10-12-20(22(19)21)26(30)34)24(32)29(23(17)31)15-5-1-13(2-6-15)27(35)36/h1-12H,28H2,(H,35,36)
InChIKeyLNNMCOUFBAMLPQ-UHFFFAOYSA-N
MW477.43 g/mol
LogP3.72
Rot. Bonds3

About 4-[13-(4-aminophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid

4-[13-(4-aminophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid (PubChem CID 118136407) has the molecular formula C27H15N3O6 and a molecular weight of 477.43 g/mol. Its IUPAC name is 4-[13-(4-aminophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[13-(4-aminophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid
PubChem CID118136407
Molecular FormulaC27H15N3O6
Molecular Weight477.43 g/mol
Exact Mass477.10
IUPAC Name4-[13-(4-aminophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid
SMILESNc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C(=O)O)cc2)C4=O)cc1
InChIInChI=1S/C27H15N3O6/c28-14-3-7-16(8-4-14)30-25(33)19-11-9-17-21-18(10-12-20(22(19)21)26(30)34)24(32)29(23(17)31)15-5-1-13(2-6-15)27(35)36/h1-12H,28H2,(H,35,36)
InChIKeyLNNMCOUFBAMLPQ-UHFFFAOYSA-N
XLogP3.72
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid
CID 18411559
4-[13-(4-formyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid
CID 58301299
4-[3-[13-[3,5-bis(4-carboxyphenyl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid
CID 146507783
2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 1102906
4-aminobenzoic acid;hydrofluoride
CID 159690577
4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 1211700
2-[4-(4-amino-N-methylanilino)phenyl]-5-[2-[4-(4-amino-N-methylanilino)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 170376519
6,13-bis(4-hydroxyphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 1102901
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol
CID 67913871
bis(4-aminobenzoic acid);ethene
CID 158776608
2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 171396123

Frequently Asked Questions

What is the IUPAC name of 4-[13-(4-aminophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid?
The IUPAC name of 4-[13-(4-aminophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid (CID 118136407) is 4-[13-(4-aminophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid.
What is the SMILES notation for 4-[13-(4-aminophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid?
The canonical SMILES for 4-[13-(4-aminophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid is Nc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C(=O)O)cc2)C4=O)cc1.
What is the InChIKey of 4-[13-(4-aminophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid?
The InChIKey is LNNMCOUFBAMLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15N3O6/c28-14-3-7-16(8-4-14)30-25(33)19-11-9-17-21-18(10-12-20(22(19)21)26(30)34)24(32)29(23(17)31)15-5-1-13(2-6-15)27(35)36/h1-12H,28H2,(H,35,36).
What are the key properties of 4-[13-(4-aminophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid?
4-[13-(4-aminophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid has a molecular weight of 477.43 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[13-(4-aminophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid is sourced from PubChem (CID 118136407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).