(3,5-dimethyl-1-adamantyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

C22H31N3O — CID 6467515

IUPAC(3,5-dimethyl-1-adamantyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCC12CC3CC(C)(C1)CC(C(=O)N1CCN(c4ccccn4)CC1)(C3)C2
InChIInChI=1S/C22H31N3O/c1-20-11-17-12-21(2,14-20)16-22(13-17,15-20)19(26)25-9-7-24(8-10-25)18-5-3-4-6-23-18/h3-6,17H,7-16H2,1-2H3
InChIKeyVLBRMZWGJZIXCI-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.73
Rot. Bonds2

About (3,5-dimethyl-1-adamantyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

(3,5-dimethyl-1-adamantyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 6467515) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is (3,5-dimethyl-1-adamantyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1-adamantyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID6467515
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name(3,5-dimethyl-1-adamantyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCC12CC3CC(C)(C1)CC(C(=O)N1CCN(c4ccccn4)CC1)(C3)C2
InChIInChI=1S/C22H31N3O/c1-20-11-17-12-21(2,14-20)16-22(13-17,15-20)19(26)25-9-7-24(8-10-25)18-5-3-4-6-23-18/h3-6,17H,7-16H2,1-2H3
InChIKeyVLBRMZWGJZIXCI-UHFFFAOYSA-N
XLogP3.73
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone chloride
CID 53351415
1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 122598259
1-(4-acetylpiperazin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108508501
N-(4-chloro-2-methylphenyl)-1-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108978954
[(2S,4S)-2-methylpiperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 120631278
2-methyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 75768244
(3,5-dimethyl-1-adamantyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6468261
2,2,2-trichloro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 885984
(4-bromopiperidin-1-yl)-(3,5-dimethyl-1-adamantyl)methanone
CID 80655445
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]piperidine-4-carboxamide
CID 108532151
2,6-dimethyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 75768589

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-adamantyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (3,5-dimethyl-1-adamantyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 6467515) is (3,5-dimethyl-1-adamantyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (3,5-dimethyl-1-adamantyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (3,5-dimethyl-1-adamantyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is CC12CC3CC(C)(C1)CC(C(=O)N1CCN(c4ccccn4)CC1)(C3)C2.
What is the InChIKey of (3,5-dimethyl-1-adamantyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is VLBRMZWGJZIXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-20-11-17-12-21(2,14-20)16-22(13-17,15-20)19(26)25-9-7-24(8-10-25)18-5-3-4-6-23-18/h3-6,17H,7-16H2,1-2H3.
What are the key properties of (3,5-dimethyl-1-adamantyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
(3,5-dimethyl-1-adamantyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 353.51 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-adamantyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 6467515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).