4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile

C25H27ClN4O4 — CID 5328930

IUPAC4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
SMILESCOc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc23)c1
InChIInChI=1S/C25H27ClN4O4/c1-31-18-4-5-20(26)22(12-18)29-25-17(15-27)16-28-21-14-24(23(32-2)13-19(21)25)34-9-3-6-30-7-10-33-11-8-30/h4-5,12-14,16H,3,6-11H2,1-2H3,(H,28,29)
InChIKeyGJTWFSFZLIOXFD-UHFFFAOYSA-N
MW482.97 g/mol
LogP4.62
Rot. Bonds9

About 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile

4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile (PubChem CID 5328930) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
PubChem CID5328930
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC Name4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
SMILESCOc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc23)c1
InChIInChI=1S/C25H27ClN4O4/c1-31-18-4-5-20(26)22(12-18)29-25-17(15-27)16-28-21-14-24(23(32-2)13-19(21)25)34-9-3-6-30-7-10-33-11-8-30/h4-5,12-14,16H,3,6-11H2,1-2H3,(H,28,29)
InChIKeyGJTWFSFZLIOXFD-UHFFFAOYSA-N
XLogP4.62
TPSA88.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Bosutinib
CID 5328940
M-475271
CID 5330175
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinoline-3-carbonitrile
CID 5328931
4-[(2-Bromo-4-chloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinoline-3-carbonitrile
CID 5328932
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-7-[3-(4-ethyl-1-piperazinyl)propoxy]-6-methoxy-3-quinolinecarbonitrile
CID 5328941
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-7-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy}-6-methoxyquinoline-3-carbonitrile
CID 5328945
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
CID 5328948
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(1-methylpiperidin-4-yl)propoxy]quinoline-3-carbonitrile
CID 5330083
4-[(4-Chloro-5-methoxy-2-methylphenyl)amino]-7-methoxy-8-[2-(morpholin-4-yl)ethoxy]benzo[g]quinoline-3-carbonitrile
CID 5330435
4-[(4-Chloro-5-methoxy-2-methylphenyl)amino]-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile
CID 5330436
4-(2,4-Dichloro-5-methoxyanilino)-7-methoxy-8-[2-(4-morpholinyl)ethoxy]benzo[g]quinoline-3-carbonitrile
CID 5330437
4-(2,4-Dichloro-5-methoxyanilino)-7-methoxy-8-[2-(4-methyl-1-piperazinyl)ethoxy]benzo[g]quinoline-3-carbonitrile
CID 5330438

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The IUPAC name of 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile (CID 5328930) is 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile is COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc23)c1.
What is the InChIKey of 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The InChIKey is GJTWFSFZLIOXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-31-18-4-5-20(26)22(12-18)29-25-17(15-27)16-28-21-14-24(23(32-2)13-19(21)25)34-9-3-6-30-7-10-33-11-8-30/h4-5,12-14,16H,3,6-11H2,1-2H3,(H,28,29).
What are the key properties of 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile has a molecular weight of 482.97 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 5328930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).