3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile

C31H33FN6O3 — CID 139557065

IUPAC3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile
SMILESCOc1ccc(COc2ccc(Nc3ccc4ncc(N5CCC(N(C)C)CC5)nc4c3C#N)cc2OC)cc1F
InChIInChI=1S/C31H33FN6O3/c1-37(2)22-11-13-38(14-12-22)30-18-34-26-8-7-25(23(17-33)31(26)36-30)35-21-6-10-28(29(16-21)40-4)41-19-20-5-9-27(39-3)24(32)15-20/h5-10,15-16,18,22,35H,11-14,19H2,1-4H3
InChIKeyYTDNCRRVUYKDHI-UHFFFAOYSA-N
MW556.64 g/mol
LogP5.51
Rot. Bonds9

About 3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile

3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile (PubChem CID 139557065) has the molecular formula C31H33FN6O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is 3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile.

Molecular Properties

Compound Name3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile
PubChem CID139557065
Molecular FormulaC31H33FN6O3
Molecular Weight556.64 g/mol
Exact Mass556.26
IUPAC Name3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile
SMILESCOc1ccc(COc2ccc(Nc3ccc4ncc(N5CCC(N(C)C)CC5)nc4c3C#N)cc2OC)cc1F
InChIInChI=1S/C31H33FN6O3/c1-37(2)22-11-13-38(14-12-22)30-18-34-26-8-7-25(23(17-33)31(26)36-30)35-21-6-10-28(29(16-21)40-4)41-19-20-5-9-27(39-3)24(32)15-20/h5-10,15-16,18,22,35H,11-14,19H2,1-4H3
InChIKeyYTDNCRRVUYKDHI-UHFFFAOYSA-N
XLogP5.51
TPSA95.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile?
The IUPAC name of 3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile (CID 139557065) is 3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile.
What is the SMILES notation for 3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile?
The canonical SMILES for 3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile is COc1ccc(COc2ccc(Nc3ccc4ncc(N5CCC(N(C)C)CC5)nc4c3C#N)cc2OC)cc1F.
What is the InChIKey of 3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile?
The InChIKey is YTDNCRRVUYKDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O3/c1-37(2)22-11-13-38(14-12-22)30-18-34-26-8-7-25(23(17-33)31(26)36-30)35-21-6-10-28(29(16-21)40-4)41-19-20-5-9-27(39-3)24(32)15-20/h5-10,15-16,18,22,35H,11-14,19H2,1-4H3.
What are the key properties of 3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile?
3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile has a molecular weight of 556.64 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile is sourced from PubChem (CID 139557065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).