8-[5-[[4-(dimethylamino)-1-oxobutan-2-yl]amino]-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile

C22H30N6O — CID 145336440

IUPAC8-[5-[[4-(dimethylamino)-1-oxobutan-2-yl]amino]-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile
SMILESCN(C)CCC(C=O)NC1CN(c2ccc(C#N)c3nccnc23)CC(C)(C)C1
InChIInChI=1S/C22H30N6O/c1-22(2)11-18(26-17(14-29)7-10-27(3)4)13-28(15-22)19-6-5-16(12-23)20-21(19)25-9-8-24-20/h5-6,8-9,14,17-18,26H,7,10-11,13,15H2,1-4H3
InChIKeyDRQNGCZIPYPCJL-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.22
Rot. Bonds7

About 8-[5-[[4-(dimethylamino)-1-oxobutan-2-yl]amino]-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile

8-[5-[[4-(dimethylamino)-1-oxobutan-2-yl]amino]-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile (PubChem CID 145336440) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 8-[5-[[4-(dimethylamino)-1-oxobutan-2-yl]amino]-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile.

Molecular Properties

Compound Name8-[5-[[4-(dimethylamino)-1-oxobutan-2-yl]amino]-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile
PubChem CID145336440
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name8-[5-[[4-(dimethylamino)-1-oxobutan-2-yl]amino]-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile
SMILESCN(C)CCC(C=O)NC1CN(c2ccc(C#N)c3nccnc23)CC(C)(C)C1
InChIInChI=1S/C22H30N6O/c1-22(2)11-18(26-17(14-29)7-10-27(3)4)13-28(15-22)19-6-5-16(12-23)20-21(19)25-9-8-24-20/h5-6,8-9,14,17-18,26H,7,10-11,13,15H2,1-4H3
InChIKeyDRQNGCZIPYPCJL-UHFFFAOYSA-N
XLogP2.22
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 8-[5-[[4-(dimethylamino)-1-oxobutan-2-yl]amino]-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile with MolForge

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Related Compounds

N-[1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidin-3-yl]-2-morpholin-4-ylpropanamide
CID 129241013
N-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]ethyl]methanesulfonamide
CID 146329643
2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetamide
CID 129241344
(3R)-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3-methylpentanamide
CID 129241062
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1,1-dioxothietan-3-yl)acetamide
CID 146329452
4-[4-(8-cyanoquinoxalin-5-yl)piperazin-1-yl]-N,N-dimethyl-4-oxobutanamide
CID 129240942
N-[(3R)-1-(8-cyanoquinolin-5-yl)-5,5-difluoropiperidin-3-yl]-2-(dimethylamino)acetamide
CID 129241391
(3S)-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3-hydroxy-4,4-dimethylpentanamide
CID 129240646
(3R)-N-[(3R,5R)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3-hydroxy-4,4-dimethylpentanamide
CID 169078053
8-[(3S,5R)-3-(2-methoxyethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile
CID 129240583
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide
CID 129241478
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]cyclopentanecarboxamide
CID 166764754

Frequently Asked Questions

What is the IUPAC name of 8-[5-[[4-(dimethylamino)-1-oxobutan-2-yl]amino]-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile?
The IUPAC name of 8-[5-[[4-(dimethylamino)-1-oxobutan-2-yl]amino]-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile (CID 145336440) is 8-[5-[[4-(dimethylamino)-1-oxobutan-2-yl]amino]-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile.
What is the SMILES notation for 8-[5-[[4-(dimethylamino)-1-oxobutan-2-yl]amino]-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile?
The canonical SMILES for 8-[5-[[4-(dimethylamino)-1-oxobutan-2-yl]amino]-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile is CN(C)CCC(C=O)NC1CN(c2ccc(C#N)c3nccnc23)CC(C)(C)C1.
What is the InChIKey of 8-[5-[[4-(dimethylamino)-1-oxobutan-2-yl]amino]-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile?
The InChIKey is DRQNGCZIPYPCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-22(2)11-18(26-17(14-29)7-10-27(3)4)13-28(15-22)19-6-5-16(12-23)20-21(19)25-9-8-24-20/h5-6,8-9,14,17-18,26H,7,10-11,13,15H2,1-4H3.
What are the key properties of 8-[5-[[4-(dimethylamino)-1-oxobutan-2-yl]amino]-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile?
8-[5-[[4-(dimethylamino)-1-oxobutan-2-yl]amino]-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile has a molecular weight of 394.52 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[[4-(dimethylamino)-1-oxobutan-2-yl]amino]-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile is sourced from PubChem (CID 145336440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).