2-[3-[4-[[7-(3-chloropropoxy)-3-cyano-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-cyclobutylacetamide

C32H31ClN4O5 — CID 142026555

IUPAC2-[3-[4-[[7-(3-chloropropoxy)-3-cyano-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-cyclobutylacetamide
SMILESCOc1cc2c(Nc3ccc(Oc4cccc(OCC(=O)NC5CCC5)c4)cc3)c(C#N)cnc2cc1OCCCCl
InChIInChI=1S/C32H31ClN4O5/c1-39-29-16-27-28(17-30(29)40-14-4-13-33)35-19-21(18-34)32(27)37-23-9-11-24(12-10-23)42-26-8-3-7-25(15-26)41-20-31(38)36-22-5-2-6-22/h3,7-12,15-17,19,22H,2,4-6,13-14,20H2,1H3,(H,35,37)(H,36,38)
InChIKeyMEGRLMWOFGXCKN-UHFFFAOYSA-N
MW587.08 g/mol
LogP6.71
Rot. Bonds13

About 2-[3-[4-[[7-(3-chloropropoxy)-3-cyano-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-cyclobutylacetamide

2-[3-[4-[[7-(3-chloropropoxy)-3-cyano-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-cyclobutylacetamide (PubChem CID 142026555) has the molecular formula C32H31ClN4O5 and a molecular weight of 587.08 g/mol. Its IUPAC name is 2-[3-[4-[[7-(3-chloropropoxy)-3-cyano-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-cyclobutylacetamide.

Molecular Properties

Compound Name2-[3-[4-[[7-(3-chloropropoxy)-3-cyano-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-cyclobutylacetamide
PubChem CID142026555
Molecular FormulaC32H31ClN4O5
Molecular Weight587.08 g/mol
Exact Mass586.20
IUPAC Name2-[3-[4-[[7-(3-chloropropoxy)-3-cyano-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-cyclobutylacetamide
SMILESCOc1cc2c(Nc3ccc(Oc4cccc(OCC(=O)NC5CCC5)c4)cc3)c(C#N)cnc2cc1OCCCCl
InChIInChI=1S/C32H31ClN4O5/c1-39-29-16-27-28(17-30(29)40-14-4-13-33)35-19-21(18-34)32(27)37-23-9-11-24(12-10-23)42-26-8-3-7-25(15-26)41-20-31(38)36-22-5-2-6-22/h3,7-12,15-17,19,22H,2,4-6,13-14,20H2,1H3,(H,35,37)(H,36,38)
InChIKeyMEGRLMWOFGXCKN-UHFFFAOYSA-N
XLogP6.71
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.08
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[4-[[7-(3-chloropropoxy)-3-cyano-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-cyclobutylacetamide with MolForge

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Related Compounds

CID 157321460
CID 157321460
7-(3-chloropropoxy)-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;1,1-dioxothiolan-3-amine;7-[3-[(1,1-dioxothiolan-3-yl)amino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;methane
CID 158047859
7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
CID 21035063
7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
CID 58651257
6-methoxy-7-[3-[4-[6-[2-[2-(6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]propoxy]-4-(4-phenoxyanilino)quinoline-3-carbonitrile
CID 169001300
3-(4-aminophenoxy)benzamide;4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;3-[4-[[7-(3-chloropropoxy)-3-cyano-6-methoxyquinolin-4-yl]amino]phenoxy]benzamide;3-[4-[[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]amino]phenoxy]benzamide;ethyl 3-(4-aminophenoxy)benzoate;methane
CID 157306194
4-[4-(3-fluorophenoxy)-3-methoxyanilino]-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile
CID 69053180
7-[3-[(1,1-dihydroxythiolan-3-yl)-methylamino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
CID 69255583
7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile
CID 22466649
7-[3-(2,6-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
CID 21035052
2-[2-[4-[(7-amino-3-cyano-6-methoxyquinolin-4-yl)amino]phenoxy]phenoxy]-N-methylacetamide
CID 21035003
4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;7-(3-chloropropoxy)-6-methoxy-4-[4-(1,2-thiazol-3-yloxy)anilino]quinoline-3-carbonitrile;4-(1,2-thiazol-3-yloxy)aniline
CID 161107350

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[7-(3-chloropropoxy)-3-cyano-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-cyclobutylacetamide?
The IUPAC name of 2-[3-[4-[[7-(3-chloropropoxy)-3-cyano-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-cyclobutylacetamide (CID 142026555) is 2-[3-[4-[[7-(3-chloropropoxy)-3-cyano-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-cyclobutylacetamide.
What is the SMILES notation for 2-[3-[4-[[7-(3-chloropropoxy)-3-cyano-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-cyclobutylacetamide?
The canonical SMILES for 2-[3-[4-[[7-(3-chloropropoxy)-3-cyano-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-cyclobutylacetamide is COc1cc2c(Nc3ccc(Oc4cccc(OCC(=O)NC5CCC5)c4)cc3)c(C#N)cnc2cc1OCCCCl.
What is the InChIKey of 2-[3-[4-[[7-(3-chloropropoxy)-3-cyano-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-cyclobutylacetamide?
The InChIKey is MEGRLMWOFGXCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN4O5/c1-39-29-16-27-28(17-30(29)40-14-4-13-33)35-19-21(18-34)32(27)37-23-9-11-24(12-10-23)42-26-8-3-7-25(15-26)41-20-31(38)36-22-5-2-6-22/h3,7-12,15-17,19,22H,2,4-6,13-14,20H2,1H3,(H,35,37)(H,36,38).
What are the key properties of 2-[3-[4-[[7-(3-chloropropoxy)-3-cyano-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-cyclobutylacetamide?
2-[3-[4-[[7-(3-chloropropoxy)-3-cyano-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-cyclobutylacetamide has a molecular weight of 587.08 g/mol, XLogP of 6.71, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[7-(3-chloropropoxy)-3-cyano-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-cyclobutylacetamide is sourced from PubChem (CID 142026555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).