6,7-dimethoxy-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile

C21H21N3O5 — CID 5330468

IUPAC6,7-dimethoxy-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIInChI=1S/C21H21N3O5/c1-25-16-8-14-15(9-17(16)26-2)23-11-12(10-22)20(14)24-13-6-18(27-3)21(29-5)19(7-13)28-4/h6-9,11H,1-5H3,(H,23,24)
InChIKeyLNRFTLQUUQAWMM-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.89
Rot. Bonds7

About 6,7-dimethoxy-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile

6,7-dimethoxy-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile (PubChem CID 5330468) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 6,7-dimethoxy-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6,7-dimethoxy-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
PubChem CID5330468
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name6,7-dimethoxy-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIInChI=1S/C21H21N3O5/c1-25-16-8-14-15(9-17(16)26-2)23-11-12(10-22)20(14)24-13-6-18(27-3)21(29-5)19(7-13)28-4/h6-9,11H,1-5H3,(H,23,24)
InChIKeyLNRFTLQUUQAWMM-UHFFFAOYSA-N
XLogP3.89
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Octaverine
CID 68363
7-Methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]-4-[(3,4,5-trimethoxyphenyl)amino]benzo[g]quinoline-3-carbonitrile
CID 5330444
7-Methoxy-8-[2-(morpholin-4-yl)ethoxy]-4-[(3,4,5-trimethoxyphenyl)amino]benzo[g]quinoline-3-carbonitrile
CID 5330445
Quinoline, 4-(2,4,5-trimethoxystyryl)-
CID 5351198
4-[(3-Bromophenyl)amino]-6,7-diethoxyquinoline-3-carbonitrile
CID 5328838
4-[(3-Chloro-4-fluorophenyl)amino]-6,7-diethoxyquinoline-3-carbonitrile
CID 5328839
4-[(3-Bromophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328840
4-[(3-Chlorophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328841
4-[(3,4-Dimethoxyphenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328843
4-[(3-Fluorophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328844
4-[(4-Fluorophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328846
4-[(3-Aminophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328848

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The IUPAC name of 6,7-dimethoxy-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile (CID 5330468) is 6,7-dimethoxy-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 6,7-dimethoxy-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The canonical SMILES for 6,7-dimethoxy-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The InChIKey is LNRFTLQUUQAWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-25-16-8-14-15(9-17(16)26-2)23-11-12(10-22)20(14)24-13-6-18(27-3)21(29-5)19(7-13)28-4/h6-9,11H,1-5H3,(H,23,24).
What are the key properties of 6,7-dimethoxy-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
6,7-dimethoxy-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile has a molecular weight of 395.42 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 5330468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).