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

C20H17N3O3 — CID 5328847

IUPAC4-(3-acetylanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3cccc(C(C)=O)c3)c2cc1OC
InChIInChI=1S/C20H17N3O3/c1-12(24)13-5-4-6-15(7-13)23-20-14(10-21)11-22-17-9-19(26-3)18(25-2)8-16(17)20/h4-9,11H,1-3H3,(H,22,23)
InChIKeyIGMHTUVNOCQQMP-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.07
Rot. Bonds5

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

4-(3-acetylanilino)-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 5328847) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-(3-acetylanilino)-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-acetylanilino)-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID5328847
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name4-(3-acetylanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3cccc(C(C)=O)c3)c2cc1OC
InChIInChI=1S/C20H17N3O3/c1-12(24)13-5-4-6-15(7-13)23-20-14(10-21)11-22-17-9-19(26-3)18(25-2)8-16(17)20/h4-9,11H,1-3H3,(H,22,23)
InChIKeyIGMHTUVNOCQQMP-UHFFFAOYSA-N
XLogP4.07
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(3-acetylanilino)-6,7-dimethoxyquinoline-3-carbonitrile (CID 5328847) is 4-(3-acetylanilino)-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-acetylanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-acetylanilino)-6,7-dimethoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3cccc(C(C)=O)c3)c2cc1OC.
What is the InChIKey of 4-(3-acetylanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is IGMHTUVNOCQQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-12(24)13-5-4-6-15(7-13)23-20-14(10-21)11-22-17-9-19(26-3)18(25-2)8-16(17)20/h4-9,11H,1-3H3,(H,22,23).
What are the key properties of 4-(3-acetylanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
4-(3-acetylanilino)-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 347.37 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetylanilino)-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 5328847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).