4-(3-cyanoanilino)-6,7-dimethoxyquinoline-3-carbonitrile

C19H14N4O2 — CID 5328845

IUPAC4-(3-cyanoanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3cccc(C#N)c3)c2cc1OC
InChIInChI=1S/C19H14N4O2/c1-24-17-7-15-16(8-18(17)25-2)22-11-13(10-21)19(15)23-14-5-3-4-12(6-14)9-20/h3-8,11H,1-2H3,(H,22,23)
InChIKeyCCECSDRSBLPTHW-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.74
Rot. Bonds4

About 4-(3-cyanoanilino)-6,7-dimethoxyquinoline-3-carbonitrile

4-(3-cyanoanilino)-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 5328845) has the molecular formula C19H14N4O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 4-(3-cyanoanilino)-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-cyanoanilino)-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID5328845
Molecular FormulaC19H14N4O2
Molecular Weight330.35 g/mol
Exact Mass330.11
IUPAC Name4-(3-cyanoanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3cccc(C#N)c3)c2cc1OC
InChIInChI=1S/C19H14N4O2/c1-24-17-7-15-16(8-18(17)25-2)22-11-13(10-21)19(15)23-14-5-3-4-12(6-14)9-20/h3-8,11H,1-2H3,(H,22,23)
InChIKeyCCECSDRSBLPTHW-UHFFFAOYSA-N
XLogP3.74
TPSA90.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanoanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(3-cyanoanilino)-6,7-dimethoxyquinoline-3-carbonitrile (CID 5328845) is 4-(3-cyanoanilino)-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-cyanoanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-cyanoanilino)-6,7-dimethoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3cccc(C#N)c3)c2cc1OC.
What is the InChIKey of 4-(3-cyanoanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is CCECSDRSBLPTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2/c1-24-17-7-15-16(8-18(17)25-2)22-11-13(10-21)19(15)23-14-5-3-4-12(6-14)9-20/h3-8,11H,1-2H3,(H,22,23).
What are the key properties of 4-(3-cyanoanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
4-(3-cyanoanilino)-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 330.35 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanoanilino)-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 5328845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).