1-phenyl-2-[4-[(7-pyridin-2-ylquinolin-4-yl)amino]phenyl]ethane-1,2-dione;hydrochloride

C28H20ClN3O2 — CID 44532208

IUPAC1-phenyl-2-[4-[(7-pyridin-2-ylquinolin-4-yl)amino]phenyl]ethane-1,2-dione;hydrochloride
SMILESCl.O=C(C(=O)c1ccc(Nc2ccnc3cc(-c4ccccn4)ccc23)cc1)c1ccccc1
InChIInChI=1S/C28H19N3O2.ClH/c32-27(19-6-2-1-3-7-19)28(33)20-9-12-22(13-10-20)31-25-15-17-30-26-18-21(11-14-23(25)26)24-8-4-5-16-29-24;/h1-18H,(H,30,31);1H
InChIKeyXVHUDFMXZBJUMO-UHFFFAOYSA-N
MW465.94 g/mol
LogP6.53
Rot. Bonds6

About 1-phenyl-2-[4-[(7-pyridin-2-ylquinolin-4-yl)amino]phenyl]ethane-1,2-dione;hydrochloride

1-phenyl-2-[4-[(7-pyridin-2-ylquinolin-4-yl)amino]phenyl]ethane-1,2-dione;hydrochloride (PubChem CID 44532208) has the molecular formula C28H20ClN3O2 and a molecular weight of 465.94 g/mol. Its IUPAC name is 1-phenyl-2-[4-[(7-pyridin-2-ylquinolin-4-yl)amino]phenyl]ethane-1,2-dione;hydrochloride.

Molecular Properties

Compound Name1-phenyl-2-[4-[(7-pyridin-2-ylquinolin-4-yl)amino]phenyl]ethane-1,2-dione;hydrochloride
PubChem CID44532208
Molecular FormulaC28H20ClN3O2
Molecular Weight465.94 g/mol
Exact Mass465.12
IUPAC Name1-phenyl-2-[4-[(7-pyridin-2-ylquinolin-4-yl)amino]phenyl]ethane-1,2-dione;hydrochloride
SMILESCl.O=C(C(=O)c1ccc(Nc2ccnc3cc(-c4ccccn4)ccc23)cc1)c1ccccc1
InChIInChI=1S/C28H19N3O2.ClH/c32-27(19-6-2-1-3-7-19)28(33)20-9-12-22(13-10-20)31-25-15-17-30-26-18-21(11-14-23(25)26)24-8-4-5-16-29-24;/h1-18H,(H,30,31);1H
InChIKeyXVHUDFMXZBJUMO-UHFFFAOYSA-N
XLogP6.53
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.94
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[4-[(7-pyridin-2-ylquinolin-4-yl)amino]phenyl]ethane-1,2-dione;hydrochloride?
The IUPAC name of 1-phenyl-2-[4-[(7-pyridin-2-ylquinolin-4-yl)amino]phenyl]ethane-1,2-dione;hydrochloride (CID 44532208) is 1-phenyl-2-[4-[(7-pyridin-2-ylquinolin-4-yl)amino]phenyl]ethane-1,2-dione;hydrochloride.
What is the SMILES notation for 1-phenyl-2-[4-[(7-pyridin-2-ylquinolin-4-yl)amino]phenyl]ethane-1,2-dione;hydrochloride?
The canonical SMILES for 1-phenyl-2-[4-[(7-pyridin-2-ylquinolin-4-yl)amino]phenyl]ethane-1,2-dione;hydrochloride is Cl.O=C(C(=O)c1ccc(Nc2ccnc3cc(-c4ccccn4)ccc23)cc1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[4-[(7-pyridin-2-ylquinolin-4-yl)amino]phenyl]ethane-1,2-dione;hydrochloride?
The InChIKey is XVHUDFMXZBJUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O2.ClH/c32-27(19-6-2-1-3-7-19)28(33)20-9-12-22(13-10-20)31-25-15-17-30-26-18-21(11-14-23(25)26)24-8-4-5-16-29-24;/h1-18H,(H,30,31);1H.
What are the key properties of 1-phenyl-2-[4-[(7-pyridin-2-ylquinolin-4-yl)amino]phenyl]ethane-1,2-dione;hydrochloride?
1-phenyl-2-[4-[(7-pyridin-2-ylquinolin-4-yl)amino]phenyl]ethane-1,2-dione;hydrochloride has a molecular weight of 465.94 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[4-[(7-pyridin-2-ylquinolin-4-yl)amino]phenyl]ethane-1,2-dione;hydrochloride is sourced from PubChem (CID 44532208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).