2-[4-[(3-hydroxy-6-quinolin-3-ylquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile

C28H22N4O — CID 174677002

IUPAC2-[4-[(3-hydroxy-6-quinolin-3-ylquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Nc2c(O)cnc3ccc(-c4cnc5ccccc5c4)cc23)cc1
InChIInChI=1S/C28H22N4O/c1-28(2,17-29)21-8-10-22(11-9-21)32-27-23-14-18(7-12-25(23)31-16-26(27)33)20-13-19-5-3-4-6-24(19)30-15-20/h3-16,33H,1-2H3,(H,31,32)
InChIKeyDMQJMBGYBPEPLY-UHFFFAOYSA-N
MW430.51 g/mol
LogP6.70
Rot. Bonds4

About 2-[4-[(3-hydroxy-6-quinolin-3-ylquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile

2-[4-[(3-hydroxy-6-quinolin-3-ylquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile (PubChem CID 174677002) has the molecular formula C28H22N4O and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[4-[(3-hydroxy-6-quinolin-3-ylquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[(3-hydroxy-6-quinolin-3-ylquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile
PubChem CID174677002
Molecular FormulaC28H22N4O
Molecular Weight430.51 g/mol
Exact Mass430.18
IUPAC Name2-[4-[(3-hydroxy-6-quinolin-3-ylquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Nc2c(O)cnc3ccc(-c4cnc5ccccc5c4)cc23)cc1
InChIInChI=1S/C28H22N4O/c1-28(2,17-29)21-8-10-22(11-9-21)32-27-23-14-18(7-12-25(23)31-16-26(27)33)20-13-19-5-3-4-6-24(19)30-15-20/h3-16,33H,1-2H3,(H,31,32)
InChIKeyDMQJMBGYBPEPLY-UHFFFAOYSA-N
XLogP6.70
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-hydroxy-6-quinolin-3-ylquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[(3-hydroxy-6-quinolin-3-ylquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile (CID 174677002) is 2-[4-[(3-hydroxy-6-quinolin-3-ylquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[(3-hydroxy-6-quinolin-3-ylquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[(3-hydroxy-6-quinolin-3-ylquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(Nc2c(O)cnc3ccc(-c4cnc5ccccc5c4)cc23)cc1.
What is the InChIKey of 2-[4-[(3-hydroxy-6-quinolin-3-ylquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile?
The InChIKey is DMQJMBGYBPEPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O/c1-28(2,17-29)21-8-10-22(11-9-21)32-27-23-14-18(7-12-25(23)31-16-26(27)33)20-13-19-5-3-4-6-24(19)30-15-20/h3-16,33H,1-2H3,(H,31,32).
What are the key properties of 2-[4-[(3-hydroxy-6-quinolin-3-ylquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile?
2-[4-[(3-hydroxy-6-quinolin-3-ylquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile has a molecular weight of 430.51 g/mol, XLogP of 6.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-hydroxy-6-quinolin-3-ylquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 174677002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).