6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-piperazin-1-ylquinoxaline-5-carbonitrile

C28H28N6O3 — CID 134441976

IUPAC6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-piperazin-1-ylquinoxaline-5-carbonitrile
SMILESCOc1ccc(COc2ccc(Nc3ccc4ncc(N5CCNCC5)nc4c3C#N)cc2OC)cc1
InChIInChI=1S/C28H28N6O3/c1-35-21-6-3-19(4-7-21)18-37-25-10-5-20(15-26(25)36-2)32-23-8-9-24-28(22(23)16-29)33-27(17-31-24)34-13-11-30-12-14-34/h3-10,15,17,30,32H,11-14,18H2,1-2H3
InChIKeyLNSKJTUKNUJEQM-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.25
Rot. Bonds8

About 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-piperazin-1-ylquinoxaline-5-carbonitrile

6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-piperazin-1-ylquinoxaline-5-carbonitrile (PubChem CID 134441976) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-piperazin-1-ylquinoxaline-5-carbonitrile.

Molecular Properties

Compound Name6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-piperazin-1-ylquinoxaline-5-carbonitrile
PubChem CID134441976
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-piperazin-1-ylquinoxaline-5-carbonitrile
SMILESCOc1ccc(COc2ccc(Nc3ccc4ncc(N5CCNCC5)nc4c3C#N)cc2OC)cc1
InChIInChI=1S/C28H28N6O3/c1-35-21-6-3-19(4-7-21)18-37-25-10-5-20(15-26(25)36-2)32-23-8-9-24-28(22(23)16-29)33-27(17-31-24)34-13-11-30-12-14-34/h3-10,15,17,30,32H,11-14,18H2,1-2H3
InChIKeyLNSKJTUKNUJEQM-UHFFFAOYSA-N
XLogP4.25
TPSA104.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-piperazin-1-ylquinoxaline-5-carbonitrile?
The IUPAC name of 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-piperazin-1-ylquinoxaline-5-carbonitrile (CID 134441976) is 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-piperazin-1-ylquinoxaline-5-carbonitrile.
What is the SMILES notation for 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-piperazin-1-ylquinoxaline-5-carbonitrile?
The canonical SMILES for 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-piperazin-1-ylquinoxaline-5-carbonitrile is COc1ccc(COc2ccc(Nc3ccc4ncc(N5CCNCC5)nc4c3C#N)cc2OC)cc1.
What is the InChIKey of 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-piperazin-1-ylquinoxaline-5-carbonitrile?
The InChIKey is LNSKJTUKNUJEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-35-21-6-3-19(4-7-21)18-37-25-10-5-20(15-26(25)36-2)32-23-8-9-24-28(22(23)16-29)33-27(17-31-24)34-13-11-30-12-14-34/h3-10,15,17,30,32H,11-14,18H2,1-2H3.
What are the key properties of 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-piperazin-1-ylquinoxaline-5-carbonitrile?
6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-piperazin-1-ylquinoxaline-5-carbonitrile has a molecular weight of 496.57 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-piperazin-1-ylquinoxaline-5-carbonitrile is sourced from PubChem (CID 134441976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).