6-[3-chloro-4-[(4-methoxyphenyl)methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile

C27H24ClN5O3 — CID 134442307

IUPAC6-[3-chloro-4-[(4-methoxyphenyl)methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile
SMILESCOc1ccc(COc2ccc(Nc3ccc4ncc(N5CCOCC5)nc4c3C#N)cc2Cl)cc1
InChIInChI=1S/C27H24ClN5O3/c1-34-20-5-2-18(3-6-20)17-36-25-9-4-19(14-22(25)28)31-23-7-8-24-27(21(23)15-29)32-26(16-30-24)33-10-12-35-13-11-33/h2-9,14,16,31H,10-13,17H2,1H3
InChIKeyQRJIIJJEWLWWKS-UHFFFAOYSA-N
MW501.97 g/mol
LogP5.32
Rot. Bonds7

About 6-[3-chloro-4-[(4-methoxyphenyl)methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile

6-[3-chloro-4-[(4-methoxyphenyl)methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile (PubChem CID 134442307) has the molecular formula C27H24ClN5O3 and a molecular weight of 501.97 g/mol. Its IUPAC name is 6-[3-chloro-4-[(4-methoxyphenyl)methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile.

Molecular Properties

Compound Name6-[3-chloro-4-[(4-methoxyphenyl)methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile
PubChem CID134442307
Molecular FormulaC27H24ClN5O3
Molecular Weight501.97 g/mol
Exact Mass501.16
IUPAC Name6-[3-chloro-4-[(4-methoxyphenyl)methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile
SMILESCOc1ccc(COc2ccc(Nc3ccc4ncc(N5CCOCC5)nc4c3C#N)cc2Cl)cc1
InChIInChI=1S/C27H24ClN5O3/c1-34-20-5-2-18(3-6-20)17-36-25-9-4-19(14-22(25)28)31-23-7-8-24-27(21(23)15-29)32-26(16-30-24)33-10-12-35-13-11-33/h2-9,14,16,31H,10-13,17H2,1H3
InChIKeyQRJIIJJEWLWWKS-UHFFFAOYSA-N
XLogP5.32
TPSA92.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.97
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-4-[(4-methoxyphenyl)methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile?
The IUPAC name of 6-[3-chloro-4-[(4-methoxyphenyl)methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile (CID 134442307) is 6-[3-chloro-4-[(4-methoxyphenyl)methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile.
What is the SMILES notation for 6-[3-chloro-4-[(4-methoxyphenyl)methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile?
The canonical SMILES for 6-[3-chloro-4-[(4-methoxyphenyl)methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile is COc1ccc(COc2ccc(Nc3ccc4ncc(N5CCOCC5)nc4c3C#N)cc2Cl)cc1.
What is the InChIKey of 6-[3-chloro-4-[(4-methoxyphenyl)methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile?
The InChIKey is QRJIIJJEWLWWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O3/c1-34-20-5-2-18(3-6-20)17-36-25-9-4-19(14-22(25)28)31-23-7-8-24-27(21(23)15-29)32-26(16-30-24)33-10-12-35-13-11-33/h2-9,14,16,31H,10-13,17H2,1H3.
What are the key properties of 6-[3-chloro-4-[(4-methoxyphenyl)methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile?
6-[3-chloro-4-[(4-methoxyphenyl)methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile has a molecular weight of 501.97 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-4-[(4-methoxyphenyl)methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile is sourced from PubChem (CID 134442307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).