6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile

C27H24N4O5 — CID 5330503

IUPAC6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1/C=C/c1cc[n+]([O-])cc1
InChIInChI=1S/C27H24N4O5/c1-33-23-14-21-22(11-18(23)6-5-17-7-9-31(32)10-8-17)29-16-19(15-28)26(21)30-20-12-24(34-2)27(36-4)25(13-20)35-3/h5-14,16H,1-4H3,(H,29,30)/b6-5+
InChIKeyKJHGOKMJOZVRIM-AATRIKPKSA-N
MW484.51 g/mol
LogP4.69
Rot. Bonds8

About 6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile

6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile (PubChem CID 5330503) has the molecular formula C27H24N4O5 and a molecular weight of 484.51 g/mol. Its IUPAC name is 6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
PubChem CID5330503
Molecular FormulaC27H24N4O5
Molecular Weight484.51 g/mol
Exact Mass484.17
IUPAC Name6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1/C=C/c1cc[n+]([O-])cc1
InChIInChI=1S/C27H24N4O5/c1-33-23-14-21-22(11-18(23)6-5-17-7-9-31(32)10-8-17)29-16-19(15-28)26(21)30-20-12-24(34-2)27(36-4)25(13-20)35-3/h5-14,16H,1-4H3,(H,29,30)/b6-5+
InChIKeyKJHGOKMJOZVRIM-AATRIKPKSA-N
XLogP4.69
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methyl-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile;hydrochloride
CID 45283848
7-bromo-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
CID 23437819
4-(3-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328853
4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328846
4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5330471
4-(3-chloro-4-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055597
4-(4-ethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055598
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-pyrazin-2-ylethenyl]quinoline-3-carbonitrile
CID 5330498
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile
CID 68921431
4-(3,5-dimethylanilino)-6-methoxyquinoline-3-carbonitrile
CID 97032475
4-(4-ethylanilino)-6-methoxyquinoline-3-carbonitrile
CID 50768454
2-(morpholin-4-ylmethyl)-8-(3,4,5-trimethoxyanilino)-1H-imidazo[4,5-g]quinoline-7-carbonitrile
CID 5330119

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The IUPAC name of 6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile (CID 5330503) is 6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The canonical SMILES for 6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile is COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1/C=C/c1cc[n+]([O-])cc1.
What is the InChIKey of 6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The InChIKey is KJHGOKMJOZVRIM-AATRIKPKSA-N. The full InChI is InChI=1S/C27H24N4O5/c1-33-23-14-21-22(11-18(23)6-5-17-7-9-31(32)10-8-17)29-16-19(15-28)26(21)30-20-12-24(34-2)27(36-4)25(13-20)35-3/h5-14,16H,1-4H3,(H,29,30)/b6-5+.
What are the key properties of 6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile has a molecular weight of 484.51 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 5330503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).