5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C34H28N4O5 — CID 10281516

IUPAC5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)c1cc(NCCN(Cc2ccccn2)Cc2ccccn2)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C34H28N4O5/c39-25-8-11-28-31(18-25)43-32-19-26(40)9-12-29(32)33(28)27-10-7-22(17-30(27)34(41)42)37-15-16-38(20-23-5-1-3-13-35-23)21-24-6-2-4-14-36-24/h1-14,17-19,37,39H,15-16,20-21H2,(H,41,42)
InChIKeySAVLVCGHDLKAAF-UHFFFAOYSA-N
MW572.62 g/mol
LogP5.87
Rot. Bonds10

About 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 10281516) has the molecular formula C34H28N4O5 and a molecular weight of 572.62 g/mol. Its IUPAC name is 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID10281516
Molecular FormulaC34H28N4O5
Molecular Weight572.62 g/mol
Exact Mass572.21
IUPAC Name5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)c1cc(NCCN(Cc2ccccn2)Cc2ccccn2)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C34H28N4O5/c39-25-8-11-28-31(18-25)43-32-19-26(40)9-12-29(32)33(28)27-10-7-22(17-30(27)34(41)42)37-15-16-38(20-23-5-1-3-13-35-23)21-24-6-2-4-14-36-24/h1-14,17-19,37,39H,15-16,20-21H2,(H,41,42)
InChIKeySAVLVCGHDLKAAF-UHFFFAOYSA-N
XLogP5.87
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 10281516) is 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(O)c1cc(NCCN(Cc2ccccn2)Cc2ccccn2)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is SAVLVCGHDLKAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O5/c39-25-8-11-28-31(18-25)43-32-19-26(40)9-12-29(32)33(28)27-10-7-22(17-30(27)34(41)42)37-15-16-38(20-23-5-1-3-13-35-23)21-24-6-2-4-14-36-24/h1-14,17-19,37,39H,15-16,20-21H2,(H,41,42).
What are the key properties of 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 572.62 g/mol, XLogP of 5.87, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 10281516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).