[4-(adamantane-1-carbonyl)piperazin-1-yl]-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanone

C23H32N2O2 — CID 98329668

IUPAC[4-(adamantane-1-carbonyl)piperazin-1-yl]-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanone
SMILESO=C([C@H]1C[C@H]2C=C[C@H]1C2)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C23H32N2O2/c26-21(20-11-15-1-2-19(20)10-15)24-3-5-25(6-4-24)22(27)23-12-16-7-17(13-23)9-18(8-16)14-23/h1-2,15-20H,3-14H2/t15-,16?,17?,18?,19-,20-,23?/m0/s1
InChIKeyFUTJDOQBBOZVIN-REPKGXIFSA-N
MW368.52 g/mol
LogP3.09
Rot. Bonds2

About [4-(adamantane-1-carbonyl)piperazin-1-yl]-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanone

[4-(adamantane-1-carbonyl)piperazin-1-yl]-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanone (PubChem CID 98329668) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyl)piperazin-1-yl]-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanone.

Molecular Properties

Compound Name[4-(adamantane-1-carbonyl)piperazin-1-yl]-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanone
PubChem CID98329668
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name[4-(adamantane-1-carbonyl)piperazin-1-yl]-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanone
SMILESO=C([C@H]1C[C@H]2C=C[C@H]1C2)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C23H32N2O2/c26-21(20-11-15-1-2-19(20)10-15)24-3-5-25(6-4-24)22(27)23-12-16-7-17(13-23)9-18(8-16)14-23/h1-2,15-20H,3-14H2/t15-,16?,17?,18?,19-,20-,23?/m0/s1
InChIKeyFUTJDOQBBOZVIN-REPKGXIFSA-N
XLogP3.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyl)piperazin-1-yl]-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanone?
The IUPAC name of [4-(adamantane-1-carbonyl)piperazin-1-yl]-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanone (CID 98329668) is [4-(adamantane-1-carbonyl)piperazin-1-yl]-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanone.
What is the SMILES notation for [4-(adamantane-1-carbonyl)piperazin-1-yl]-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanone?
The canonical SMILES for [4-(adamantane-1-carbonyl)piperazin-1-yl]-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanone is O=C([C@H]1C[C@H]2C=C[C@H]1C2)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of [4-(adamantane-1-carbonyl)piperazin-1-yl]-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanone?
The InChIKey is FUTJDOQBBOZVIN-REPKGXIFSA-N. The full InChI is InChI=1S/C23H32N2O2/c26-21(20-11-15-1-2-19(20)10-15)24-3-5-25(6-4-24)22(27)23-12-16-7-17(13-23)9-18(8-16)14-23/h1-2,15-20H,3-14H2/t15-,16?,17?,18?,19-,20-,23?/m0/s1.
What are the key properties of [4-(adamantane-1-carbonyl)piperazin-1-yl]-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanone?
[4-(adamantane-1-carbonyl)piperazin-1-yl]-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanone has a molecular weight of 368.52 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(adamantane-1-carbonyl)piperazin-1-yl]-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanone is sourced from PubChem (CID 98329668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).