4-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C26H35N3O3 — CID 17175016

IUPAC4-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CCN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C26H35N3O3/c30-23-21-19-1-2-20(12-19)22(21)24(31)29(23)8-5-27-3-6-28(7-4-27)25(32)26-13-16-9-17(14-26)11-18(10-16)15-26/h1-2,16-22H,3-15H2
InChIKeyVRGTWIBNNKLBAV-UHFFFAOYSA-N
MW437.58 g/mol
LogP2.15
Rot. Bonds4

About 4-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 17175016) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 4-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID17175016
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name4-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CCN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C26H35N3O3/c30-23-21-19-1-2-20(12-19)22(21)24(31)29(23)8-5-27-3-6-28(7-4-27)25(32)26-13-16-9-17(14-26)11-18(10-16)15-26/h1-2,16-22H,3-15H2
InChIKeyVRGTWIBNNKLBAV-UHFFFAOYSA-N
XLogP2.15
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 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) is 4-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1CCN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 4-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is VRGTWIBNNKLBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c30-23-21-19-1-2-20(12-19)22(21)24(31)29(23)8-5-27-3-6-28(7-4-27)25(32)26-13-16-9-17(14-26)11-18(10-16)15-26/h1-2,16-22H,3-15H2.
What are the key properties of 4-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 437.58 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 17175016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).