6-(5-cyano-6-methoxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile

C25H19N5O — CID 164556429

IUPAC6-(5-cyano-6-methoxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile
SMILESCOc1ncc(-c2ccc3ncc(C#N)c(NC(C)c4ccccc4)c3c2)cc1C#N
InChIInChI=1S/C25H19N5O/c1-16(17-6-4-3-5-7-17)30-24-21(13-27)15-28-23-9-8-18(11-22(23)24)20-10-19(12-26)25(31-2)29-14-20/h3-11,14-16H,1-2H3,(H,28,30)
InChIKeySWANEHFQQAEJIE-UHFFFAOYSA-N
MW405.46 g/mol
LogP5.22
Rot. Bonds5

About 6-(5-cyano-6-methoxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile

6-(5-cyano-6-methoxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile (PubChem CID 164556429) has the molecular formula C25H19N5O and a molecular weight of 405.46 g/mol. Its IUPAC name is 6-(5-cyano-6-methoxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-(5-cyano-6-methoxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile
PubChem CID164556429
Molecular FormulaC25H19N5O
Molecular Weight405.46 g/mol
Exact Mass405.16
IUPAC Name6-(5-cyano-6-methoxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile
SMILESCOc1ncc(-c2ccc3ncc(C#N)c(NC(C)c4ccccc4)c3c2)cc1C#N
InChIInChI=1S/C25H19N5O/c1-16(17-6-4-3-5-7-17)30-24-21(13-27)15-28-23-9-8-18(11-22(23)24)20-10-19(12-26)25(31-2)29-14-20/h3-11,14-16H,1-2H3,(H,28,30)
InChIKeySWANEHFQQAEJIE-UHFFFAOYSA-N
XLogP5.22
TPSA94.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(5-cyano-6-methoxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile?
The IUPAC name of 6-(5-cyano-6-methoxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile (CID 164556429) is 6-(5-cyano-6-methoxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-(5-cyano-6-methoxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile?
The canonical SMILES for 6-(5-cyano-6-methoxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile is COc1ncc(-c2ccc3ncc(C#N)c(NC(C)c4ccccc4)c3c2)cc1C#N.
What is the InChIKey of 6-(5-cyano-6-methoxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile?
The InChIKey is SWANEHFQQAEJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O/c1-16(17-6-4-3-5-7-17)30-24-21(13-27)15-28-23-9-8-18(11-22(23)24)20-10-19(12-26)25(31-2)29-14-20/h3-11,14-16H,1-2H3,(H,28,30).
What are the key properties of 6-(5-cyano-6-methoxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile?
6-(5-cyano-6-methoxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile has a molecular weight of 405.46 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-cyano-6-methoxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 164556429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).