7-bromo-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile

C19H16BrN3O3 — CID 23437819

IUPAC7-bromo-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(Br)ccc23)cc(OC)c1OC
InChIInChI=1S/C19H16BrN3O3/c1-24-16-7-13(8-17(25-2)19(16)26-3)23-18-11(9-21)10-22-15-6-12(20)4-5-14(15)18/h4-8,10H,1-3H3,(H,22,23)
InChIKeyKKMKFKPCZFQMAZ-UHFFFAOYSA-N
MW414.26 g/mol
LogP4.64
Rot. Bonds5

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

7-bromo-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile (PubChem CID 23437819) has the molecular formula C19H16BrN3O3 and a molecular weight of 414.26 g/mol. Its IUPAC name is 7-bromo-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-bromo-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
PubChem CID23437819
Molecular FormulaC19H16BrN3O3
Molecular Weight414.26 g/mol
Exact Mass413.04
IUPAC Name7-bromo-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(Br)ccc23)cc(OC)c1OC
InChIInChI=1S/C19H16BrN3O3/c1-24-16-7-13(8-17(25-2)19(16)26-3)23-18-11(9-21)10-22-15-6-12(20)4-5-14(15)18/h4-8,10H,1-3H3,(H,22,23)
InChIKeyKKMKFKPCZFQMAZ-UHFFFAOYSA-N
XLogP4.64
TPSA76.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile;hydrochloride
CID 45283848
7-bromo-4-(4-phenoxyanilino)quinoline-3-carbonitrile
CID 23437881
6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
CID 5330503
4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328846
4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5330471
4-(4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile
CID 50768736
7-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
CID 23438309
4-(3-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328853
4-(3,5-dimethylanilino)-6-methoxyquinoline-3-carbonitrile
CID 97032475
4-(3-chloro-4-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055597
7-methoxy-4-(2-methoxy-5-methylanilino)quinoline-3-carbonitrile
CID 50768609
7-methoxy-4-(4-propan-2-ylanilino)quinoline-3-carbonitrile;hydrochloride
CID 146055680

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The IUPAC name of 7-bromo-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile (CID 23437819) is 7-bromo-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 7-bromo-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The canonical SMILES for 7-bromo-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(Br)ccc23)cc(OC)c1OC.
What is the InChIKey of 7-bromo-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The InChIKey is KKMKFKPCZFQMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3/c1-24-16-7-13(8-17(25-2)19(16)26-3)23-18-11(9-21)10-22-15-6-12(20)4-5-14(15)18/h4-8,10H,1-3H3,(H,22,23).
What are the key properties of 7-bromo-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
7-bromo-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile has a molecular weight of 414.26 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 23437819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).