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

C26H29ClN4O4 — CID 5328933

IUPAC4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc23)c(C)cc1Cl
InChIInChI=1S/C26H29ClN4O4/c1-17-11-20(27)23(32-2)13-21(17)30-26-18(15-28)16-29-22-14-25(24(33-3)12-19(22)26)35-8-4-5-31-6-9-34-10-7-31/h11-14,16H,4-10H2,1-3H3,(H,29,30)
InChIKeyYZLLDEHDOHFUOU-UHFFFAOYSA-N
MW497.00 g/mol
LogP4.93
Rot. Bonds9

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

4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile (PubChem CID 5328933) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is 4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
PubChem CID5328933
Molecular FormulaC26H29ClN4O4
Molecular Weight497.00 g/mol
Exact Mass496.19
IUPAC Name4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc23)c(C)cc1Cl
InChIInChI=1S/C26H29ClN4O4/c1-17-11-20(27)23(32-2)13-21(17)30-26-18(15-28)16-29-22-14-25(24(33-3)12-19(22)26)35-8-4-5-31-6-9-34-10-7-31/h11-14,16H,4-10H2,1-3H3,(H,29,30)
InChIKeyYZLLDEHDOHFUOU-UHFFFAOYSA-N
XLogP4.93
TPSA88.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 54.93
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The IUPAC name of 4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile (CID 5328933) is 4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc23)c(C)cc1Cl.
What is the InChIKey of 4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The InChIKey is YZLLDEHDOHFUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-17-11-20(27)23(32-2)13-21(17)30-26-18(15-28)16-29-22-14-25(24(33-3)12-19(22)26)35-8-4-5-31-6-9-34-10-7-31/h11-14,16H,4-10H2,1-3H3,(H,29,30).
What are the key properties of 4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile has a molecular weight of 497.00 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 5328933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).