ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-cyclopropylquinoline-3-carboxylate

C24H22ClN3O3 — CID 46841873

IUPACethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-cyclopropylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C3CC3)cc(C#N)cc2c1NCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C24H22ClN3O3/c1-3-31-24(29)19-13-28-22-17(16-5-6-16)8-15(11-26)9-18(22)23(19)27-12-14-4-7-21(30-2)20(25)10-14/h4,7-10,13,16H,3,5-6,12H2,1-2H3,(H,27,28)
InChIKeyQOJHTWDSGMBXPY-UHFFFAOYSA-N
MW435.91 g/mol
LogP5.43
Rot. Bonds7

About ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-cyclopropylquinoline-3-carboxylate

ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-cyclopropylquinoline-3-carboxylate (PubChem CID 46841873) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-cyclopropylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-cyclopropylquinoline-3-carboxylate
PubChem CID46841873
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC Nameethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-cyclopropylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C3CC3)cc(C#N)cc2c1NCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C24H22ClN3O3/c1-3-31-24(29)19-13-28-22-17(16-5-6-16)8-15(11-26)9-18(22)23(19)27-12-14-4-7-21(30-2)20(25)10-14/h4,7-10,13,16H,3,5-6,12H2,1-2H3,(H,27,28)
InChIKeyQOJHTWDSGMBXPY-UHFFFAOYSA-N
XLogP5.43
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.91
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-cyclopropylquinoline-3-carboxylate 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

4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid
CID 22601621
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(2-fluoroethoxymethyl)quinoline-6-carbonitrile
CID 177379141
ethyl 6-cyano-8-ethyl-4-[(3,4,5-trimethoxyphenyl)methylamino]quinoline-3-carboxylate
CID 70010272
ethyl 6-cyano-4-[[3-(iodomethyl)-4-methoxyphenyl]methylamino]quinoline-3-carboxylate
CID 89360155
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinoline-6-carbonitrile
CID 70009494
8-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(morpholin-4-ylmethyl)quinoline-6-carbonitrile
CID 70009015
N-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide
CID 22601604
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile
CID 171346719
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(thiomorpholine-4-carbonyl)quinoline-6-carbonitrile
CID 70010538
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide
CID 59625221
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide
CID 22601531
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]quinoline-6-carbonitrile
CID 70009916

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-cyclopropylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-cyclopropylquinoline-3-carboxylate (CID 46841873) is ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-cyclopropylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-cyclopropylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-cyclopropylquinoline-3-carboxylate is CCOC(=O)c1cnc2c(C3CC3)cc(C#N)cc2c1NCc1ccc(OC)c(Cl)c1.
What is the InChIKey of ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-cyclopropylquinoline-3-carboxylate?
The InChIKey is QOJHTWDSGMBXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-3-31-24(29)19-13-28-22-17(16-5-6-16)8-15(11-26)9-18(22)23(19)27-12-14-4-7-21(30-2)20(25)10-14/h4,7-10,13,16H,3,5-6,12H2,1-2H3,(H,27,28).
What are the key properties of ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-cyclopropylquinoline-3-carboxylate?
ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-cyclopropylquinoline-3-carboxylate has a molecular weight of 435.91 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-cyclopropylquinoline-3-carboxylate is sourced from PubChem (CID 46841873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).