4-(2,4-dichloro-5-methoxyanilino)-7-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)propoxy]-6-methoxyquinoline-3-carbonitrile

C29H32Cl2N4O4 — CID 72695380

IUPAC4-(2,4-dichloro-5-methoxyanilino)-7-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCC5(CC4)CC(O)C5)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C29H32Cl2N4O4/c1-37-25-13-24(21(30)11-22(25)31)34-28-18(16-32)17-33-23-12-27(26(38-2)10-20(23)28)39-9-3-6-35-7-4-29(5-8-35)14-19(36)15-29/h10-13,17,19,36H,3-9,14-15H2,1-2H3,(H,33,34)
InChIKeyQRGWEVFDZUVBPN-UHFFFAOYSA-N
MW571.51 g/mol
LogP6.18
Rot. Bonds9

About 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)propoxy]-6-methoxyquinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-7-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)propoxy]-6-methoxyquinoline-3-carbonitrile (PubChem CID 72695380) has the molecular formula C29H32Cl2N4O4 and a molecular weight of 571.51 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)propoxy]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-7-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
PubChem CID72695380
Molecular FormulaC29H32Cl2N4O4
Molecular Weight571.51 g/mol
Exact Mass570.18
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-7-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCC5(CC4)CC(O)C5)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C29H32Cl2N4O4/c1-37-25-13-24(21(30)11-22(25)31)34-28-18(16-32)17-33-23-12-27(26(38-2)10-20(23)28)39-9-3-6-35-7-4-29(5-8-35)14-19(36)15-29/h10-13,17,19,36H,3-9,14-15H2,1-2H3,(H,33,34)
InChIKeyQRGWEVFDZUVBPN-UHFFFAOYSA-N
XLogP6.18
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.51
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)propoxy]-6-methoxyquinoline-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

4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-nitrosopiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 171379934
7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
CID 154688469
7-[3-[4-(1-aminocyclopropyl)piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
CID 123353832
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinoline-3-carbonitrile
CID 137421535
tert-butyl 7-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 72695181
ethyl 1-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperidine-4-carboxylate
CID 11678731
4-(2,4-dichloro-5-hydroxyanilino)-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
CID 58741108
2,4-dichloro-5-[[3-cyano-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenolate
CID 142167880
4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 118680025
4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(2,5-dioxoimidazolidin-4-yl)acetyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
CID 130339916
7-[3-[4-[4-(5-chloro-1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
CID 130300666
bicyclo[2.2.1]heptane-2,3-diol;4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-[2-[2-[2-(ethenylamino)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile;ethane;propane
CID 144886723

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)propoxy]-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)propoxy]-6-methoxyquinoline-3-carbonitrile (CID 72695380) is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)propoxy]-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)propoxy]-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)propoxy]-6-methoxyquinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCC5(CC4)CC(O)C5)c(OC)cc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)propoxy]-6-methoxyquinoline-3-carbonitrile?
The InChIKey is QRGWEVFDZUVBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O4/c1-37-25-13-24(21(30)11-22(25)31)34-28-18(16-32)17-33-23-12-27(26(38-2)10-20(23)28)39-9-3-6-35-7-4-29(5-8-35)14-19(36)15-29/h10-13,17,19,36H,3-9,14-15H2,1-2H3,(H,33,34).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)propoxy]-6-methoxyquinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-7-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)propoxy]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 571.51 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)propoxy]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 72695380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).