1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one

C22H36N6O2 — CID 166204581

IUPAC1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one
SMILESO=C1CCCCCN1CCCNc1nccnc1NCCCN1CCCCCC1=O
InChIInChI=1S/C22H36N6O2/c29-19-9-3-1-5-15-27(19)17-7-11-23-21-22(26-14-13-25-21)24-12-8-18-28-16-6-2-4-10-20(28)30/h13-14H,1-12,15-18H2,(H,23,25)(H,24,26)
InChIKeyJCDYQUUPMPPDRQ-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.89
Rot. Bonds10

About 1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one

1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one (PubChem CID 166204581) has the molecular formula C22H36N6O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one
PubChem CID166204581
Molecular FormulaC22H36N6O2
Molecular Weight416.57 g/mol
Exact Mass416.29
IUPAC Name1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one
SMILESO=C1CCCCCN1CCCNc1nccnc1NCCCN1CCCCCC1=O
InChIInChI=1S/C22H36N6O2/c29-19-9-3-1-5-15-27(19)17-7-11-23-21-22(26-14-13-25-21)24-12-8-18-28-16-6-2-4-10-20(28)30/h13-14H,1-12,15-18H2,(H,23,25)(H,24,26)
InChIKeyJCDYQUUPMPPDRQ-UHFFFAOYSA-N
XLogP2.89
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]propyl]piperidin-2-one
CID 155269816
1-[3-[[5-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]propyl]pyrrolidin-2-one
CID 42384159
1-(3-chloropropyl)azepan-2-one
CID 14811847
1-[3-(propan-2-ylamino)propyl]azepan-2-one
CID 60695423
1-[3-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117083786
1-[3-(4-chloro-2,3,5,6-tetrafluoroanilino)propyl]azepan-2-one
CID 10861134
1-[2-[(3,6-dimethylpyrazin-2-yl)amino]ethyl]piperidin-2-one
CID 131894861
1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 21080354
1-[3-[[2-chloro-5-(dimethylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 21081039
1-[[2-(propylamino)-3-pyridinyl]methyl]azepan-2-one
CID 55075717
3,5-difluoro-4-[3-(2-oxoazepan-1-yl)propylamino]benzonitrile
CID 60602627
2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 54592450

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one?
The IUPAC name of 1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one (CID 166204581) is 1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one.
What is the SMILES notation for 1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one?
The canonical SMILES for 1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one is O=C1CCCCCN1CCCNc1nccnc1NCCCN1CCCCCC1=O.
What is the InChIKey of 1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one?
The InChIKey is JCDYQUUPMPPDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O2/c29-19-9-3-1-5-15-27(19)17-7-11-23-21-22(26-14-13-25-21)24-12-8-18-28-16-6-2-4-10-20(28)30/h13-14H,1-12,15-18H2,(H,23,25)(H,24,26).
What are the key properties of 1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one?
1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one has a molecular weight of 416.57 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one is sourced from PubChem (CID 166204581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).