6-[3-[[4-cyano-6-[4-(dimethylamino)phenyl]quinolin-3-yl]methyl]-4-(dimethylamino)phenyl]quinoline-4-carboxylic acid

C37H31N5O2 — CID 154939298

IUPAC6-[3-[[4-cyano-6-[4-(dimethylamino)phenyl]quinolin-3-yl]methyl]-4-(dimethylamino)phenyl]quinoline-4-carboxylic acid
SMILESCN(C)c1ccc(-c2ccc3ncc(Cc4cc(-c5ccc6nccc(C(=O)O)c6c5)ccc4N(C)C)c(C#N)c3c2)cc1
InChIInChI=1S/C37H31N5O2/c1-41(2)29-10-5-23(6-11-29)25-7-13-35-32(19-25)33(21-38)28(22-40-35)18-27-17-24(9-14-36(27)42(3)4)26-8-12-34-31(20-26)30(37(43)44)15-16-39-34/h5-17,19-20,22H,18H2,1-4H3,(H,43,44)
InChIKeyWKRUDKJPMQLDJK-UHFFFAOYSA-N
MW577.69 g/mol
LogP7.41
Rot. Bonds7

About 6-[3-[[4-cyano-6-[4-(dimethylamino)phenyl]quinolin-3-yl]methyl]-4-(dimethylamino)phenyl]quinoline-4-carboxylic acid

6-[3-[[4-cyano-6-[4-(dimethylamino)phenyl]quinolin-3-yl]methyl]-4-(dimethylamino)phenyl]quinoline-4-carboxylic acid (PubChem CID 154939298) has the molecular formula C37H31N5O2 and a molecular weight of 577.69 g/mol. Its IUPAC name is 6-[3-[[4-cyano-6-[4-(dimethylamino)phenyl]quinolin-3-yl]methyl]-4-(dimethylamino)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[4-cyano-6-[4-(dimethylamino)phenyl]quinolin-3-yl]methyl]-4-(dimethylamino)phenyl]quinoline-4-carboxylic acid
PubChem CID154939298
Molecular FormulaC37H31N5O2
Molecular Weight577.69 g/mol
Exact Mass577.25
IUPAC Name6-[3-[[4-cyano-6-[4-(dimethylamino)phenyl]quinolin-3-yl]methyl]-4-(dimethylamino)phenyl]quinoline-4-carboxylic acid
SMILESCN(C)c1ccc(-c2ccc3ncc(Cc4cc(-c5ccc6nccc(C(=O)O)c6c5)ccc4N(C)C)c(C#N)c3c2)cc1
InChIInChI=1S/C37H31N5O2/c1-41(2)29-10-5-23(6-11-29)25-7-13-35-32(19-25)33(21-38)28(22-40-35)18-27-17-24(9-14-36(27)42(3)4)26-8-12-34-31(20-26)30(37(43)44)15-16-39-34/h5-17,19-20,22H,18H2,1-4H3,(H,43,44)
InChIKeyWKRUDKJPMQLDJK-UHFFFAOYSA-N
XLogP7.41
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[4-cyano-6-[4-(dimethylamino)phenyl]quinolin-3-yl]methyl]-4-(dimethylamino)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-[3-[[4-cyano-6-[4-(dimethylamino)phenyl]quinolin-3-yl]methyl]-4-(dimethylamino)phenyl]quinoline-4-carboxylic acid (CID 154939298) is 6-[3-[[4-cyano-6-[4-(dimethylamino)phenyl]quinolin-3-yl]methyl]-4-(dimethylamino)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-[3-[[4-cyano-6-[4-(dimethylamino)phenyl]quinolin-3-yl]methyl]-4-(dimethylamino)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-[3-[[4-cyano-6-[4-(dimethylamino)phenyl]quinolin-3-yl]methyl]-4-(dimethylamino)phenyl]quinoline-4-carboxylic acid is CN(C)c1ccc(-c2ccc3ncc(Cc4cc(-c5ccc6nccc(C(=O)O)c6c5)ccc4N(C)C)c(C#N)c3c2)cc1.
What is the InChIKey of 6-[3-[[4-cyano-6-[4-(dimethylamino)phenyl]quinolin-3-yl]methyl]-4-(dimethylamino)phenyl]quinoline-4-carboxylic acid?
The InChIKey is WKRUDKJPMQLDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N5O2/c1-41(2)29-10-5-23(6-11-29)25-7-13-35-32(19-25)33(21-38)28(22-40-35)18-27-17-24(9-14-36(27)42(3)4)26-8-12-34-31(20-26)30(37(43)44)15-16-39-34/h5-17,19-20,22H,18H2,1-4H3,(H,43,44).
What are the key properties of 6-[3-[[4-cyano-6-[4-(dimethylamino)phenyl]quinolin-3-yl]methyl]-4-(dimethylamino)phenyl]quinoline-4-carboxylic acid?
6-[3-[[4-cyano-6-[4-(dimethylamino)phenyl]quinolin-3-yl]methyl]-4-(dimethylamino)phenyl]quinoline-4-carboxylic acid has a molecular weight of 577.69 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[4-cyano-6-[4-(dimethylamino)phenyl]quinolin-3-yl]methyl]-4-(dimethylamino)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 154939298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).