ethyl 6-cyano-4-[[3-(iodomethyl)-4-methoxyphenyl]methylamino]quinoline-3-carboxylate

C22H20IN3O3 — CID 89360155

IUPACethyl 6-cyano-4-[[3-(iodomethyl)-4-methoxyphenyl]methylamino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C#N)cc2c1NCc1ccc(OC)c(CI)c1
InChIInChI=1S/C22H20IN3O3/c1-3-29-22(27)18-13-25-19-6-4-14(11-24)9-17(19)21(18)26-12-15-5-7-20(28-2)16(8-15)10-23/h4-9,13H,3,10,12H2,1-2H3,(H,25,26)
InChIKeyBHYUUJFZCPHZRV-UHFFFAOYSA-N
MW501.32 g/mol
LogP4.84
Rot. Bonds7

About ethyl 6-cyano-4-[[3-(iodomethyl)-4-methoxyphenyl]methylamino]quinoline-3-carboxylate

ethyl 6-cyano-4-[[3-(iodomethyl)-4-methoxyphenyl]methylamino]quinoline-3-carboxylate (PubChem CID 89360155) has the molecular formula C22H20IN3O3 and a molecular weight of 501.32 g/mol. Its IUPAC name is ethyl 6-cyano-4-[[3-(iodomethyl)-4-methoxyphenyl]methylamino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyano-4-[[3-(iodomethyl)-4-methoxyphenyl]methylamino]quinoline-3-carboxylate
PubChem CID89360155
Molecular FormulaC22H20IN3O3
Molecular Weight501.32 g/mol
Exact Mass501.05
IUPAC Nameethyl 6-cyano-4-[[3-(iodomethyl)-4-methoxyphenyl]methylamino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C#N)cc2c1NCc1ccc(OC)c(CI)c1
InChIInChI=1S/C22H20IN3O3/c1-3-29-22(27)18-13-25-19-6-4-14(11-24)9-17(19)21(18)26-12-15-5-7-20(28-2)16(8-15)10-23/h4-9,13H,3,10,12H2,1-2H3,(H,25,26)
InChIKeyBHYUUJFZCPHZRV-UHFFFAOYSA-N
XLogP4.84
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.32
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-cyano-8-ethyl-4-[(3,4,5-trimethoxyphenyl)methylamino]quinoline-3-carboxylate
CID 70010272
N-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide
CID 22601604
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide
CID 22601531
ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-cyclopropylquinoline-3-carboxylate
CID 46841873
3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid
CID 22601640
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(thiomorpholine-4-carbonyl)quinoline-6-carbonitrile
CID 70010538
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-[2-(2-hydroxyethoxy)ethyl]quinoline-3-carboxamide
CID 22601552
ethyl 6-bromo-7-methoxy-4-[(4-methoxyphenyl)methylamino]quinoline-3-carboxylate
CID 151694094
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]quinoline-6-carbonitrile
CID 70009916
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(2-hydroxyethylamino)methyl]quinoline-6-carbonitrile
CID 22601561
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide
CID 59625221
ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
CID 732002

Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-4-[[3-(iodomethyl)-4-methoxyphenyl]methylamino]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-cyano-4-[[3-(iodomethyl)-4-methoxyphenyl]methylamino]quinoline-3-carboxylate (CID 89360155) is ethyl 6-cyano-4-[[3-(iodomethyl)-4-methoxyphenyl]methylamino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-cyano-4-[[3-(iodomethyl)-4-methoxyphenyl]methylamino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-cyano-4-[[3-(iodomethyl)-4-methoxyphenyl]methylamino]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(C#N)cc2c1NCc1ccc(OC)c(CI)c1.
What is the InChIKey of ethyl 6-cyano-4-[[3-(iodomethyl)-4-methoxyphenyl]methylamino]quinoline-3-carboxylate?
The InChIKey is BHYUUJFZCPHZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20IN3O3/c1-3-29-22(27)18-13-25-19-6-4-14(11-24)9-17(19)21(18)26-12-15-5-7-20(28-2)16(8-15)10-23/h4-9,13H,3,10,12H2,1-2H3,(H,25,26).
What are the key properties of ethyl 6-cyano-4-[[3-(iodomethyl)-4-methoxyphenyl]methylamino]quinoline-3-carboxylate?
ethyl 6-cyano-4-[[3-(iodomethyl)-4-methoxyphenyl]methylamino]quinoline-3-carboxylate has a molecular weight of 501.32 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-4-[[3-(iodomethyl)-4-methoxyphenyl]methylamino]quinoline-3-carboxylate is sourced from PubChem (CID 89360155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).