2-[13-(2-carboxyphenyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]benzoic acid

C29H22N2O4 — CID 14409297

IUPAC2-[13-(2-carboxyphenyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc2c(c1)CN1CN2Cc2cc(-c3ccccc3C(=O)O)ccc21
InChIInChI=1S/C29H22N2O4/c32-28(33)24-7-3-1-5-22(24)18-9-11-26-20(13-18)15-30-17-31(26)16-21-14-19(10-12-27(21)30)23-6-2-4-8-25(23)29(34)35/h1-14H,15-17H2,(H,32,33)(H,34,35)
InChIKeyAHSNYFMWMCQEPU-UHFFFAOYSA-N
MW462.51 g/mol
LogP5.71
Rot. Bonds4

About 2-[13-(2-carboxyphenyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]benzoic acid

2-[13-(2-carboxyphenyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]benzoic acid (PubChem CID 14409297) has the molecular formula C29H22N2O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-[13-(2-carboxyphenyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[13-(2-carboxyphenyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]benzoic acid
PubChem CID14409297
Molecular FormulaC29H22N2O4
Molecular Weight462.51 g/mol
Exact Mass462.16
IUPAC Name2-[13-(2-carboxyphenyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc2c(c1)CN1CN2Cc2cc(-c3ccccc3C(=O)O)ccc21
InChIInChI=1S/C29H22N2O4/c32-28(33)24-7-3-1-5-22(24)18-9-11-26-20(13-18)15-30-17-31(26)16-21-14-19(10-12-27(21)30)23-6-2-4-8-25(23)29(34)35/h1-14H,15-17H2,(H,32,33)(H,34,35)
InChIKeyAHSNYFMWMCQEPU-UHFFFAOYSA-N
XLogP5.71
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[13-(2-carboxyphenyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[13-(2-carboxyphenyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]benzoic acid?
The IUPAC name of 2-[13-(2-carboxyphenyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]benzoic acid (CID 14409297) is 2-[13-(2-carboxyphenyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]benzoic acid.
What is the SMILES notation for 2-[13-(2-carboxyphenyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]benzoic acid?
The canonical SMILES for 2-[13-(2-carboxyphenyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]benzoic acid is O=C(O)c1ccccc1-c1ccc2c(c1)CN1CN2Cc2cc(-c3ccccc3C(=O)O)ccc21.
What is the InChIKey of 2-[13-(2-carboxyphenyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]benzoic acid?
The InChIKey is AHSNYFMWMCQEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O4/c32-28(33)24-7-3-1-5-22(24)18-9-11-26-20(13-18)15-30-17-31(26)16-21-14-19(10-12-27(21)30)23-6-2-4-8-25(23)29(34)35/h1-14H,15-17H2,(H,32,33)(H,34,35).
What are the key properties of 2-[13-(2-carboxyphenyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]benzoic acid?
2-[13-(2-carboxyphenyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]benzoic acid has a molecular weight of 462.51 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-(2-carboxyphenyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]benzoic acid is sourced from PubChem (CID 14409297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).