(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

C24H27N3O3 — CID 6551124

IUPAC(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
SMILESO=C(/C=C/c1ccccc1)N1CCN(CCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)CC1
InChIInChI=1S/C24H27N3O3/c28-20(9-6-17-4-2-1-3-5-17)26-13-10-25(11-14-26)12-15-27-23(29)21-18-7-8-19(16-18)22(21)24(27)30/h1-9,18-19,21-22H,10-16H2/b9-6+/t18-,19+,21-,22-/m0/s1
InChIKeyMNSVLHIUWLCFEO-YQUPRMHHSA-N
MW405.50 g/mol
LogP1.65
Rot. Bonds5

About (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

(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 (PubChem CID 6551124) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6551124
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(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
SMILESO=C(/C=C/c1ccccc1)N1CCN(CCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)CC1
InChIInChI=1S/C24H27N3O3/c28-20(9-6-17-4-2-1-3-5-17)26-13-10-25(11-14-26)12-15-27-23(29)21-18-7-8-19(16-18)22(21)24(27)30/h1-9,18-19,21-22H,10-16H2/b9-6+/t18-,19+,21-,22-/m0/s1
InChIKeyMNSVLHIUWLCFEO-YQUPRMHHSA-N
XLogP1.65
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (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 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,2S,6S,7S)-4-[2-[4-[(Z)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51663544
(E)-3-phenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 90508586
(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
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
(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
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
(1R,2S,6S,7S)-4-(2-morpholin-4-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6559550
4-[3-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2902024
(1S,2S,6S,7R)-4-[3-[(Z)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11898346
(E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 95750059
(E)-1-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 97038768

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(/C=C/c1ccccc1)N1CCN(CCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)CC1.
What is the InChIKey of (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?
The InChIKey is MNSVLHIUWLCFEO-YQUPRMHHSA-N. The full InChI is InChI=1S/C24H27N3O3/c28-20(9-6-17-4-2-1-3-5-17)26-13-10-25(11-14-26)12-15-27-23(29)21-18-7-8-19(16-18)22(21)24(27)30/h1-9,18-19,21-22H,10-16H2/b9-6+/t18-,19+,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 405.50 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6551124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).