2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzonitrile

C29H27N3O — CID 126593761

IUPAC2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzonitrile
SMILESCc1cc2nccc(-c3ccccc3C#N)c2c(C)c1-c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C29H27N3O/c1-20-17-27-29(26(11-12-31-27)25-6-4-3-5-24(25)18-30)21(2)28(20)23-9-7-22(8-10-23)19-32-13-15-33-16-14-32/h3-12,17H,13-16,19H2,1-2H3
InChIKeyWDFQYUINJURXDB-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.89
Rot. Bonds4

About 2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzonitrile

2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzonitrile (PubChem CID 126593761) has the molecular formula C29H27N3O and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzonitrile
PubChem CID126593761
Molecular FormulaC29H27N3O
Molecular Weight433.56 g/mol
Exact Mass433.22
IUPAC Name2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzonitrile
SMILESCc1cc2nccc(-c3ccccc3C#N)c2c(C)c1-c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C29H27N3O/c1-20-17-27-29(26(11-12-31-27)25-6-4-3-5-24(25)18-30)21(2)28(20)23-9-7-22(8-10-23)19-32-13-15-33-16-14-32/h3-12,17H,13-16,19H2,1-2H3
InChIKeyWDFQYUINJURXDB-UHFFFAOYSA-N
XLogP5.89
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzonitrile?
The IUPAC name of 2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzonitrile (CID 126593761) is 2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzonitrile.
What is the SMILES notation for 2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzonitrile?
The canonical SMILES for 2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzonitrile is Cc1cc2nccc(-c3ccccc3C#N)c2c(C)c1-c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzonitrile?
The InChIKey is WDFQYUINJURXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O/c1-20-17-27-29(26(11-12-31-27)25-6-4-3-5-24(25)18-30)21(2)28(20)23-9-7-22(8-10-23)19-32-13-15-33-16-14-32/h3-12,17H,13-16,19H2,1-2H3.
What are the key properties of 2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzonitrile?
2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzonitrile has a molecular weight of 433.56 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzonitrile is sourced from PubChem (CID 126593761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).