4-[2-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C27H39N3O3 — CID 17234037

IUPAC4-[2-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(CCN2C(=O)C3C4CCC(C4)C3C2=O)CC1
InChIInChI=1S/C27H39N3O3/c31-22(16-27-13-17-9-18(14-27)11-19(10-17)15-27)29-6-3-28(4-7-29)5-8-30-25(32)23-20-1-2-21(12-20)24(23)26(30)33/h17-21,23-24H,1-16H2
InChIKeyVRKFEYJZNXVQPA-UHFFFAOYSA-N
MW453.63 g/mol
LogP2.77
Rot. Bonds5

About 4-[2-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

4-[2-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 17234037) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is 4-[2-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-[2-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID17234037
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name4-[2-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(CCN2C(=O)C3C4CCC(C4)C3C2=O)CC1
InChIInChI=1S/C27H39N3O3/c31-22(16-27-13-17-9-18(14-27)11-19(10-17)15-27)29-6-3-28(4-7-29)5-8-30-25(32)23-20-1-2-21(12-20)24(23)26(30)33/h17-21,23-24H,1-16H2
InChIKeyVRKFEYJZNXVQPA-UHFFFAOYSA-N
XLogP2.77
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-1-[4-(2-aminoethyl)piperazin-1-yl]ethanone
CID 127110191
4-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 17175016
(1S,2R,6R,7S)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124715198
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione
CID 108534561
2-(1-adamantyl)-1-(4-aminopiperidin-1-yl)ethanone;hydrochloride
CID 119374560
2-(1-adamantyl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone
CID 108545367
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one
CID 108568029
1-[2-(1-adamantyl)acetyl]piperidine-4-carbonitrile
CID 49064669
3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoic acid
CID 7175717
(9aS)-2-[2-(1-adamantyl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95121440
1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108545396
2-(1-adamantyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572572

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-[2-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 17234037) is 4-[2-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-[2-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-[2-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(CCN2C(=O)C3C4CCC(C4)C3C2=O)CC1.
What is the InChIKey of 4-[2-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is VRKFEYJZNXVQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c31-22(16-27-13-17-9-18(14-27)11-19(10-17)15-27)29-6-3-28(4-7-29)5-8-30-25(32)23-20-1-2-21(12-20)24(23)26(30)33/h17-21,23-24H,1-16H2.
What are the key properties of 4-[2-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
4-[2-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 453.63 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 17234037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).