1-[4-[[8-[3-(dimethylamino)-4-ethenylphenyl]quinoxalin-6-yl]amino]piperidin-1-yl]ethanone;ethane

C27H35N5O — CID 145185327

IUPAC1-[4-[[8-[3-(dimethylamino)-4-ethenylphenyl]quinoxalin-6-yl]amino]piperidin-1-yl]ethanone;ethane
SMILESC=Cc1ccc(-c2cc(NC3CCN(C(C)=O)CC3)cc3nccnc23)cc1N(C)C.CC
InChIInChI=1S/C25H29N5O.C2H6/c1-5-18-6-7-19(14-24(18)29(3)4)22-15-21(16-23-25(22)27-11-10-26-23)28-20-8-12-30(13-9-20)17(2)31;1-2/h5-7,10-11,14-16,20,28H,1,8-9,12-13H2,2-4H3;1-2H3
InChIKeySGTGVBHPFHXNDH-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.45
Rot. Bonds5

About 1-[4-[[8-[3-(dimethylamino)-4-ethenylphenyl]quinoxalin-6-yl]amino]piperidin-1-yl]ethanone;ethane

1-[4-[[8-[3-(dimethylamino)-4-ethenylphenyl]quinoxalin-6-yl]amino]piperidin-1-yl]ethanone;ethane (PubChem CID 145185327) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-[4-[[8-[3-(dimethylamino)-4-ethenylphenyl]quinoxalin-6-yl]amino]piperidin-1-yl]ethanone;ethane.

Molecular Properties

Compound Name1-[4-[[8-[3-(dimethylamino)-4-ethenylphenyl]quinoxalin-6-yl]amino]piperidin-1-yl]ethanone;ethane
PubChem CID145185327
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC Name1-[4-[[8-[3-(dimethylamino)-4-ethenylphenyl]quinoxalin-6-yl]amino]piperidin-1-yl]ethanone;ethane
SMILESC=Cc1ccc(-c2cc(NC3CCN(C(C)=O)CC3)cc3nccnc23)cc1N(C)C.CC
InChIInChI=1S/C25H29N5O.C2H6/c1-5-18-6-7-19(14-24(18)29(3)4)22-15-21(16-23-25(22)27-11-10-26-23)28-20-8-12-30(13-9-20)17(2)31;1-2/h5-7,10-11,14-16,20,28H,1,8-9,12-13H2,2-4H3;1-2H3
InChIKeySGTGVBHPFHXNDH-UHFFFAOYSA-N
XLogP5.45
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[8-[3-(dimethylamino)-4-ethenylphenyl]quinoxalin-6-yl]amino]piperidin-1-yl]ethanone;ethane 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 1-[4-[[8-[3-(dimethylamino)-4-ethenylphenyl]quinoxalin-6-yl]amino]piperidin-1-yl]ethanone;ethane?
The IUPAC name of 1-[4-[[8-[3-(dimethylamino)-4-ethenylphenyl]quinoxalin-6-yl]amino]piperidin-1-yl]ethanone;ethane (CID 145185327) is 1-[4-[[8-[3-(dimethylamino)-4-ethenylphenyl]quinoxalin-6-yl]amino]piperidin-1-yl]ethanone;ethane.
What is the SMILES notation for 1-[4-[[8-[3-(dimethylamino)-4-ethenylphenyl]quinoxalin-6-yl]amino]piperidin-1-yl]ethanone;ethane?
The canonical SMILES for 1-[4-[[8-[3-(dimethylamino)-4-ethenylphenyl]quinoxalin-6-yl]amino]piperidin-1-yl]ethanone;ethane is C=Cc1ccc(-c2cc(NC3CCN(C(C)=O)CC3)cc3nccnc23)cc1N(C)C.CC.
What is the InChIKey of 1-[4-[[8-[3-(dimethylamino)-4-ethenylphenyl]quinoxalin-6-yl]amino]piperidin-1-yl]ethanone;ethane?
The InChIKey is SGTGVBHPFHXNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O.C2H6/c1-5-18-6-7-19(14-24(18)29(3)4)22-15-21(16-23-25(22)27-11-10-26-23)28-20-8-12-30(13-9-20)17(2)31;1-2/h5-7,10-11,14-16,20,28H,1,8-9,12-13H2,2-4H3;1-2H3.
What are the key properties of 1-[4-[[8-[3-(dimethylamino)-4-ethenylphenyl]quinoxalin-6-yl]amino]piperidin-1-yl]ethanone;ethane?
1-[4-[[8-[3-(dimethylamino)-4-ethenylphenyl]quinoxalin-6-yl]amino]piperidin-1-yl]ethanone;ethane has a molecular weight of 445.61 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[8-[3-(dimethylamino)-4-ethenylphenyl]quinoxalin-6-yl]amino]piperidin-1-yl]ethanone;ethane is sourced from PubChem (CID 145185327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).