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

C32H20ClN3O8 — CID 24872019

IUPAC2-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]terephthalic acid
SMILESNc1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3cc(Cl)c(=O)cc-3oc2c1CNc1cccc2ccc(C(=O)O)nc12
InChIInChI=1S/C32H20ClN3O8/c33-21-11-19-26(12-25(21)37)44-29-17(27(19)18-10-15(30(38)39)4-6-16(18)31(40)41)7-8-22(34)20(29)13-35-23-3-1-2-14-5-9-24(32(42)43)36-28(14)23/h1-12,35H,13,34H2,(H,38,39)(H,40,41)(H,42,43)
InChIKeyFBGLKOHJBMRIRH-UHFFFAOYSA-N
MW609.98 g/mol
LogP6.06
Rot. Bonds7

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

2-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]terephthalic acid (PubChem CID 24872019) has the molecular formula C32H20ClN3O8 and a molecular weight of 609.98 g/mol. Its IUPAC name is 2-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]terephthalic acid.

Molecular Properties

Compound Name2-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]terephthalic acid
PubChem CID24872019
Molecular FormulaC32H20ClN3O8
Molecular Weight609.98 g/mol
Exact Mass609.09
IUPAC Name2-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]terephthalic acid
SMILESNc1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3cc(Cl)c(=O)cc-3oc2c1CNc1cccc2ccc(C(=O)O)nc12
InChIInChI=1S/C32H20ClN3O8/c33-21-11-19-26(12-25(21)37)44-29-17(27(19)18-10-15(30(38)39)4-6-16(18)31(40)41)7-8-22(34)20(29)13-35-23-3-1-2-14-5-9-24(32(42)43)36-28(14)23/h1-12,35H,13,34H2,(H,38,39)(H,40,41)(H,42,43)
InChIKeyFBGLKOHJBMRIRH-UHFFFAOYSA-N
XLogP6.06
TPSA193.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.98
LogP ≤ 56.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]terephthalic acid?
The IUPAC name of 2-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]terephthalic acid (CID 24872019) is 2-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]terephthalic acid.
What is the SMILES notation for 2-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]terephthalic acid?
The canonical SMILES for 2-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]terephthalic acid is Nc1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3cc(Cl)c(=O)cc-3oc2c1CNc1cccc2ccc(C(=O)O)nc12.
What is the InChIKey of 2-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]terephthalic acid?
The InChIKey is FBGLKOHJBMRIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20ClN3O8/c33-21-11-19-26(12-25(21)37)44-29-17(27(19)18-10-15(30(38)39)4-6-16(18)31(40)41)7-8-22(34)20(29)13-35-23-3-1-2-14-5-9-24(32(42)43)36-28(14)23/h1-12,35H,13,34H2,(H,38,39)(H,40,41)(H,42,43).
What are the key properties of 2-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]terephthalic acid?
2-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]terephthalic acid has a molecular weight of 609.98 g/mol, XLogP of 6.06, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]terephthalic acid is sourced from PubChem (CID 24872019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).