4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile

C29H28N4O — CID 126518515

IUPAC4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile
SMILESCNc1c(-c2ccc(N3CC(C)OC(C)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C29H28N4O/c1-19-17-33(18-20(2)34-19)24-13-11-23(12-14-24)27-16-32-29-25(5-4-6-26(29)28(27)31-3)22-9-7-21(15-30)8-10-22/h4-14,16,19-20H,17-18H2,1-3H3,(H,31,32)
InChIKeyPEVCEHXEXYTUBM-UHFFFAOYSA-N
MW448.57 g/mol
LogP6.10
Rot. Bonds4

About 4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile

4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile (PubChem CID 126518515) has the molecular formula C29H28N4O and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile
PubChem CID126518515
Molecular FormulaC29H28N4O
Molecular Weight448.57 g/mol
Exact Mass448.23
IUPAC Name4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile
SMILESCNc1c(-c2ccc(N3CC(C)OC(C)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C29H28N4O/c1-19-17-33(18-20(2)34-19)24-13-11-23(12-14-24)27-16-32-29-25(5-4-6-26(29)28(27)31-3)22-9-7-21(15-30)8-10-22/h4-14,16,19-20H,17-18H2,1-3H3,(H,31,32)
InChIKeyPEVCEHXEXYTUBM-UHFFFAOYSA-N
XLogP6.10
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile?
The IUPAC name of 4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile (CID 126518515) is 4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile is CNc1c(-c2ccc(N3CC(C)OC(C)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12.
What is the InChIKey of 4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile?
The InChIKey is PEVCEHXEXYTUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O/c1-19-17-33(18-20(2)34-19)24-13-11-23(12-14-24)27-16-32-29-25(5-4-6-26(29)28(27)31-3)22-9-7-21(15-30)8-10-22/h4-14,16,19-20H,17-18H2,1-3H3,(H,31,32).
What are the key properties of 4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile?
4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile has a molecular weight of 448.57 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile is sourced from PubChem (CID 126518515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).