(1S,2R,6S,7R)-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H29N3O2 — CID 25266539

IUPAC(1S,2R,6S,7R)-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(c3ccccc3)CC1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C23H29N3O2/c27-22-20-17-8-9-18(16-17)21(20)23(28)26(22)11-5-4-10-24-12-14-25(15-13-24)19-6-2-1-3-7-19/h1-3,6-9,17-18,20-21H,4-5,10-16H2/t17-,18+,20-,21+
InChIKeyRAIBJKOUTNUADM-GHSBBIOCSA-N
MW379.50 g/mol
LogP2.40
Rot. Bonds6

About (1S,2R,6S,7R)-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6S,7R)-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 25266539) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID25266539
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name(1S,2R,6S,7R)-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(c3ccccc3)CC1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C23H29N3O2/c27-22-20-17-8-9-18(16-17)21(20)23(28)26(22)11-5-4-10-24-12-14-25(15-13-24)19-6-2-1-3-7-19/h1-3,6-9,17-18,20-21H,4-5,10-16H2/t17-,18+,20-,21+
InChIKeyRAIBJKOUTNUADM-GHSBBIOCSA-N
XLogP2.40
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R)-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione 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

(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889
4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 14086477
(1R,2R,6S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98177188
4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 14086441
(1R,2R,6S,7S)-4-(4-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177339949
(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541210
(1R,2S,6S,7S)-4-(2-morpholin-4-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6559550
(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892
(1R,2S,6S,7S)-4-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6551124
(1S,2R,6S,7R)-4-(2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7279451
(2R,6S)-4-(6-hydroxyhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 90353934

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 25266539) is (1S,2R,6S,7R)-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(c3ccccc3)CC1)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,6S,7R)-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is RAIBJKOUTNUADM-GHSBBIOCSA-N. The full InChI is InChI=1S/C23H29N3O2/c27-22-20-17-8-9-18(16-17)21(20)23(28)26(22)11-5-4-10-24-12-14-25(15-13-24)19-6-2-1-3-7-19/h1-3,6-9,17-18,20-21H,4-5,10-16H2/t17-,18+,20-,21+.
What are the key properties of (1S,2R,6S,7R)-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6S,7R)-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 379.50 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 25266539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).