2-[6-amino-5-[[(2-formylquinolin-8-yl)amino]methyl]-2-methyl-3-oxoxanthen-9-yl]terephthalic acid

C33H23N3O7 — CID 143599457

IUPAC2-[6-amino-5-[[(2-formylquinolin-8-yl)amino]methyl]-2-methyl-3-oxoxanthen-9-yl]terephthalic acid
SMILESCc1cc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc(N)c(CNc4cccc5ccc(C=O)nc45)c3oc-2cc1=O
InChIInChI=1S/C33H23N3O7/c1-16-11-23-28(13-27(16)38)43-31-21(29(23)22-12-18(32(39)40)6-8-20(22)33(41)42)9-10-25(34)24(31)14-35-26-4-2-3-17-5-7-19(15-37)36-30(17)26/h2-13,15,35H,14,34H2,1H3,(H,39,40)(H,41,42)
InChIKeyCTTRFKDBFJIZNG-UHFFFAOYSA-N
MW573.56 g/mol
LogP5.82
Rot. Bonds7

About 2-[6-amino-5-[[(2-formylquinolin-8-yl)amino]methyl]-2-methyl-3-oxoxanthen-9-yl]terephthalic acid

2-[6-amino-5-[[(2-formylquinolin-8-yl)amino]methyl]-2-methyl-3-oxoxanthen-9-yl]terephthalic acid (PubChem CID 143599457) has the molecular formula C33H23N3O7 and a molecular weight of 573.56 g/mol. Its IUPAC name is 2-[6-amino-5-[[(2-formylquinolin-8-yl)amino]methyl]-2-methyl-3-oxoxanthen-9-yl]terephthalic acid.

Molecular Properties

Compound Name2-[6-amino-5-[[(2-formylquinolin-8-yl)amino]methyl]-2-methyl-3-oxoxanthen-9-yl]terephthalic acid
PubChem CID143599457
Molecular FormulaC33H23N3O7
Molecular Weight573.56 g/mol
Exact Mass573.15
IUPAC Name2-[6-amino-5-[[(2-formylquinolin-8-yl)amino]methyl]-2-methyl-3-oxoxanthen-9-yl]terephthalic acid
SMILESCc1cc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc(N)c(CNc4cccc5ccc(C=O)nc45)c3oc-2cc1=O
InChIInChI=1S/C33H23N3O7/c1-16-11-23-28(13-27(16)38)43-31-21(29(23)22-12-18(32(39)40)6-8-20(22)33(41)42)9-10-25(34)24(31)14-35-26-4-2-3-17-5-7-19(15-37)36-30(17)26/h2-13,15,35H,14,34H2,1H3,(H,39,40)(H,41,42)
InChIKeyCTTRFKDBFJIZNG-UHFFFAOYSA-N
XLogP5.82
TPSA172.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.56
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[[(2-formylquinolin-8-yl)amino]methyl]-2-methyl-3-oxoxanthen-9-yl]terephthalic acid?
The IUPAC name of 2-[6-amino-5-[[(2-formylquinolin-8-yl)amino]methyl]-2-methyl-3-oxoxanthen-9-yl]terephthalic acid (CID 143599457) is 2-[6-amino-5-[[(2-formylquinolin-8-yl)amino]methyl]-2-methyl-3-oxoxanthen-9-yl]terephthalic acid.
What is the SMILES notation for 2-[6-amino-5-[[(2-formylquinolin-8-yl)amino]methyl]-2-methyl-3-oxoxanthen-9-yl]terephthalic acid?
The canonical SMILES for 2-[6-amino-5-[[(2-formylquinolin-8-yl)amino]methyl]-2-methyl-3-oxoxanthen-9-yl]terephthalic acid is Cc1cc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc(N)c(CNc4cccc5ccc(C=O)nc45)c3oc-2cc1=O.
What is the InChIKey of 2-[6-amino-5-[[(2-formylquinolin-8-yl)amino]methyl]-2-methyl-3-oxoxanthen-9-yl]terephthalic acid?
The InChIKey is CTTRFKDBFJIZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N3O7/c1-16-11-23-28(13-27(16)38)43-31-21(29(23)22-12-18(32(39)40)6-8-20(22)33(41)42)9-10-25(34)24(31)14-35-26-4-2-3-17-5-7-19(15-37)36-30(17)26/h2-13,15,35H,14,34H2,1H3,(H,39,40)(H,41,42).
What are the key properties of 2-[6-amino-5-[[(2-formylquinolin-8-yl)amino]methyl]-2-methyl-3-oxoxanthen-9-yl]terephthalic acid?
2-[6-amino-5-[[(2-formylquinolin-8-yl)amino]methyl]-2-methyl-3-oxoxanthen-9-yl]terephthalic acid has a molecular weight of 573.56 g/mol, XLogP of 5.82, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[[(2-formylquinolin-8-yl)amino]methyl]-2-methyl-3-oxoxanthen-9-yl]terephthalic acid is sourced from PubChem (CID 143599457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).