3-[(1-benzylpiperidin-4-yl)amino]-6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]quinoxaline-5-carbonitrile

C36H36N6O3 — CID 139557079

IUPAC3-[(1-benzylpiperidin-4-yl)amino]-6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]quinoxaline-5-carbonitrile
SMILESCOc1ccc(COc2ccc(Nc3ccc4ncc(NC5CCN(Cc6ccccc6)CC5)nc4c3C#N)cc2OC)cc1
InChIInChI=1S/C36H36N6O3/c1-43-29-11-8-26(9-12-29)24-45-33-15-10-28(20-34(33)44-2)39-31-13-14-32-36(30(31)21-37)41-35(22-38-32)40-27-16-18-42(19-17-27)23-25-6-4-3-5-7-25/h3-15,20,22,27,39H,16-19,23-24H2,1-2H3,(H,40,41)
InChIKeyWGDMPLPNYXMHTN-UHFFFAOYSA-N
MW600.72 g/mol
LogP6.92
Rot. Bonds11

About 3-[(1-benzylpiperidin-4-yl)amino]-6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]quinoxaline-5-carbonitrile

3-[(1-benzylpiperidin-4-yl)amino]-6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]quinoxaline-5-carbonitrile (PubChem CID 139557079) has the molecular formula C36H36N6O3 and a molecular weight of 600.72 g/mol. Its IUPAC name is 3-[(1-benzylpiperidin-4-yl)amino]-6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]quinoxaline-5-carbonitrile.

Molecular Properties

Compound Name3-[(1-benzylpiperidin-4-yl)amino]-6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]quinoxaline-5-carbonitrile
PubChem CID139557079
Molecular FormulaC36H36N6O3
Molecular Weight600.72 g/mol
Exact Mass600.28
IUPAC Name3-[(1-benzylpiperidin-4-yl)amino]-6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]quinoxaline-5-carbonitrile
SMILESCOc1ccc(COc2ccc(Nc3ccc4ncc(NC5CCN(Cc6ccccc6)CC5)nc4c3C#N)cc2OC)cc1
InChIInChI=1S/C36H36N6O3/c1-43-29-11-8-26(9-12-29)24-45-33-15-10-28(20-34(33)44-2)39-31-13-14-32-36(30(31)21-37)41-35(22-38-32)40-27-16-18-42(19-17-27)23-25-6-4-3-5-7-25/h3-15,20,22,27,39H,16-19,23-24H2,1-2H3,(H,40,41)
InChIKeyWGDMPLPNYXMHTN-UHFFFAOYSA-N
XLogP6.92
TPSA104.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[(1-benzylpiperidin-4-yl)amino]-6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]quinoxaline-5-carbonitrile with MolForge

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Related Compounds

6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-(methylamino)quinoxaline-5-carbonitrile
CID 134442092
3-methoxy-6-(3-methoxy-4-phenylmethoxyanilino)quinoxaline-5-carbonitrile
CID 134442330
6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile
CID 134442347
3-[2-(dimethylamino)ethoxy]-6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]quinoxaline-5-carbonitrile
CID 134442346
6-[4-[(4-hydroxyphenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile
CID 163767095
N-(2,4-dimethoxyphenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 4222218
6-[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]anilino]-3-pyrrolidin-1-ylquinoxaline-5-carbonitrile
CID 139557076
6-[3-fluoro-4-[(4-methoxyphenyl)methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile
CID 134442339
3-imidazol-1-yl-6-[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]anilino]quinoxaline-5-carbonitrile
CID 134441984
N-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 4279477
1-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane
CID 142128624
4-N-(1-benzylpiperidin-4-yl)-6-N-cyclopentyl-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 134107688

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylpiperidin-4-yl)amino]-6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]quinoxaline-5-carbonitrile?
The IUPAC name of 3-[(1-benzylpiperidin-4-yl)amino]-6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]quinoxaline-5-carbonitrile (CID 139557079) is 3-[(1-benzylpiperidin-4-yl)amino]-6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]quinoxaline-5-carbonitrile.
What is the SMILES notation for 3-[(1-benzylpiperidin-4-yl)amino]-6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]quinoxaline-5-carbonitrile?
The canonical SMILES for 3-[(1-benzylpiperidin-4-yl)amino]-6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]quinoxaline-5-carbonitrile is COc1ccc(COc2ccc(Nc3ccc4ncc(NC5CCN(Cc6ccccc6)CC5)nc4c3C#N)cc2OC)cc1.
What is the InChIKey of 3-[(1-benzylpiperidin-4-yl)amino]-6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]quinoxaline-5-carbonitrile?
The InChIKey is WGDMPLPNYXMHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O3/c1-43-29-11-8-26(9-12-29)24-45-33-15-10-28(20-34(33)44-2)39-31-13-14-32-36(30(31)21-37)41-35(22-38-32)40-27-16-18-42(19-17-27)23-25-6-4-3-5-7-25/h3-15,20,22,27,39H,16-19,23-24H2,1-2H3,(H,40,41).
What are the key properties of 3-[(1-benzylpiperidin-4-yl)amino]-6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]quinoxaline-5-carbonitrile?
3-[(1-benzylpiperidin-4-yl)amino]-6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]quinoxaline-5-carbonitrile has a molecular weight of 600.72 g/mol, XLogP of 6.92, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylpiperidin-4-yl)amino]-6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]quinoxaline-5-carbonitrile is sourced from PubChem (CID 139557079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).