1-(azepan-1-yl)-2-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone

C25H41N3O2 — CID 112799001

IUPAC1-(azepan-1-yl)-2-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone
SMILESCC12CC3CC(C)(C1)CC(C(=O)N1CCN(CC(=O)N4CCCCCC4)CC1)(C3)C2
InChIInChI=1S/C25H41N3O2/c1-23-13-20-14-24(2,17-23)19-25(15-20,18-23)22(30)28-11-9-26(10-12-28)16-21(29)27-7-5-3-4-6-8-27/h20H,3-19H2,1-2H3
InChIKeyZLQBWPFOUCJPKM-UHFFFAOYSA-N
MW415.62 g/mol
LogP3.53
Rot. Bonds3

About 1-(azepan-1-yl)-2-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone (PubChem CID 112799001) has the molecular formula C25H41N3O2 and a molecular weight of 415.62 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone
PubChem CID112799001
Molecular FormulaC25H41N3O2
Molecular Weight415.62 g/mol
Exact Mass415.32
IUPAC Name1-(azepan-1-yl)-2-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone
SMILESCC12CC3CC(C)(C1)CC(C(=O)N1CCN(CC(=O)N4CCCCCC4)CC1)(C3)C2
InChIInChI=1S/C25H41N3O2/c1-23-13-20-14-24(2,17-23)19-25(15-20,18-23)22(30)28-11-9-26(10-12-28)16-21(29)27-7-5-3-4-6-8-27/h20H,3-19H2,1-2H3
InChIKeyZLQBWPFOUCJPKM-UHFFFAOYSA-N
XLogP3.53
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(azepan-1-yl)-2-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone 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

(3,5-dimethyl-1-adamantyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6468261
(3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone chloride
CID 53351415
[(3R,5R)-3,5-dimethyl-1-adamantyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
CID 98262293
(4-bromopiperidin-1-yl)-(3,5-dimethyl-1-adamantyl)methanone
CID 80655445
(3,5-dimethyl-1-adamantyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119644766
(3,5-dimethyl-1-adamantyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 119564263
(3,5-dimethyl-1-adamantyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79423039
2-(4-acetylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 14226088
2-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 120640227
2-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride
CID 119833997
(3,5-dimethyl-1-adamantyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 6467638
1-piperidin-1-yl-2-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837309

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone (CID 112799001) is 1-(azepan-1-yl)-2-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone is CC12CC3CC(C)(C1)CC(C(=O)N1CCN(CC(=O)N4CCCCCC4)CC1)(C3)C2.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is ZLQBWPFOUCJPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O2/c1-23-13-20-14-24(2,17-23)19-25(15-20,18-23)22(30)28-11-9-26(10-12-28)16-21(29)27-7-5-3-4-6-8-27/h20H,3-19H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 415.62 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 112799001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).