5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C34H26Cl2N4O5 — CID 20798349

IUPAC5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)c1cc(NCCN(Cc2ccccn2)Cc2ccccn2)ccc1-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12
InChIInChI=1S/C34H26Cl2N4O5/c35-27-14-25-31(16-29(27)41)45-32-17-30(42)28(36)15-26(32)33(25)23-8-7-20(13-24(23)34(43)44)39-11-12-40(18-21-5-1-3-9-37-21)19-22-6-2-4-10-38-22/h1-10,13-17,39,41H,11-12,18-19H2,(H,43,44)
InChIKeyVRVLRKPBZARRGM-UHFFFAOYSA-N
MW641.51 g/mol
LogP7.18
Rot. Bonds10

About 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 20798349) has the molecular formula C34H26Cl2N4O5 and a molecular weight of 641.51 g/mol. Its IUPAC name is 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID20798349
Molecular FormulaC34H26Cl2N4O5
Molecular Weight641.51 g/mol
Exact Mass640.13
IUPAC Name5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)c1cc(NCCN(Cc2ccccn2)Cc2ccccn2)ccc1-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12
InChIInChI=1S/C34H26Cl2N4O5/c35-27-14-25-31(16-29(27)41)45-32-17-30(42)28(36)15-26(32)33(25)23-8-7-20(13-24(23)34(43)44)39-11-12-40(18-21-5-1-3-9-37-21)19-22-6-2-4-10-38-22/h1-10,13-17,39,41H,11-12,18-19H2,(H,43,44)
InChIKeyVRVLRKPBZARRGM-UHFFFAOYSA-N
XLogP7.18
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.51
LogP ≤ 57.18
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-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 20798349) is 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(O)c1cc(NCCN(Cc2ccccn2)Cc2ccccn2)ccc1-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12.
What is the InChIKey of 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is VRVLRKPBZARRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26Cl2N4O5/c35-27-14-25-31(16-29(27)41)45-32-17-30(42)28(36)15-26(32)33(25)23-8-7-20(13-24(23)34(43)44)39-11-12-40(18-21-5-1-3-9-37-21)19-22-6-2-4-10-38-22/h1-10,13-17,39,41H,11-12,18-19H2,(H,43,44).
What are the key properties of 5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 641.51 g/mol, XLogP of 7.18, 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-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 20798349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).