6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile

C31H34N6O3 — CID 134441962

IUPAC6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile
SMILESCOc1ccc(COc2ccc(Nc3ccc4ncc(N5CCN(C(C)C)CC5)nc4c3C#N)cc2OC)cc1
InChIInChI=1S/C31H34N6O3/c1-21(2)36-13-15-37(16-14-36)30-19-33-27-11-10-26(25(18-32)31(27)35-30)34-23-7-12-28(29(17-23)39-4)40-20-22-5-8-24(38-3)9-6-22/h5-12,17,19,21,34H,13-16,20H2,1-4H3
InChIKeyFXNPKUQLIJHGRX-UHFFFAOYSA-N
MW538.65 g/mol
LogP5.37
Rot. Bonds9

About 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile

6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile (PubChem CID 134441962) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile.

Molecular Properties

Compound Name6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile
PubChem CID134441962
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Name6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile
SMILESCOc1ccc(COc2ccc(Nc3ccc4ncc(N5CCN(C(C)C)CC5)nc4c3C#N)cc2OC)cc1
InChIInChI=1S/C31H34N6O3/c1-21(2)36-13-15-37(16-14-36)30-19-33-27-11-10-26(25(18-32)31(27)35-30)34-23-7-12-28(29(17-23)39-4)40-20-22-5-8-24(38-3)9-6-22/h5-12,17,19,21,34H,13-16,20H2,1-4H3
InChIKeyFXNPKUQLIJHGRX-UHFFFAOYSA-N
XLogP5.37
TPSA95.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile?
The IUPAC name of 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile (CID 134441962) is 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile.
What is the SMILES notation for 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile?
The canonical SMILES for 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile is COc1ccc(COc2ccc(Nc3ccc4ncc(N5CCN(C(C)C)CC5)nc4c3C#N)cc2OC)cc1.
What is the InChIKey of 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile?
The InChIKey is FXNPKUQLIJHGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-21(2)36-13-15-37(16-14-36)30-19-33-27-11-10-26(25(18-32)31(27)35-30)34-23-7-12-28(29(17-23)39-4)40-20-22-5-8-24(38-3)9-6-22/h5-12,17,19,21,34H,13-16,20H2,1-4H3.
What are the key properties of 6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile?
6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile has a molecular weight of 538.65 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 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-(4-propan-2-ylpiperazin-1-yl)quinoxaline-5-carbonitrile is sourced from PubChem (CID 134441962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).