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

C20H19N3O4 — CID 5328843

IUPAC4-(3,4-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1ccc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C20H19N3O4/c1-24-16-6-5-13(7-17(16)25-2)23-20-12(10-21)11-22-15-9-19(27-4)18(26-3)8-14(15)20/h5-9,11H,1-4H3,(H,22,23)
InChIKeyPPNMPEHEXLGGID-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.88
Rot. Bonds6

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

4-(3,4-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 5328843) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-(3,4-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID5328843
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name4-(3,4-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1ccc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C20H19N3O4/c1-24-16-6-5-13(7-17(16)25-2)23-20-12(10-21)11-22-15-9-19(27-4)18(26-3)8-14(15)20/h5-9,11H,1-4H3,(H,22,23)
InChIKeyPPNMPEHEXLGGID-UHFFFAOYSA-N
XLogP3.88
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(3,4-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile (CID 5328843) is 4-(3,4-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3,4-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(3,4-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile is COc1ccc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is PPNMPEHEXLGGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-24-16-6-5-13(7-17(16)25-2)23-20-12(10-21)11-22-15-9-19(27-4)18(26-3)8-14(15)20/h5-9,11H,1-4H3,(H,22,23).
What are the key properties of 4-(3,4-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
4-(3,4-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 365.39 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 5328843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).