1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenylpyrazin-2-yl)methyl]piperazine-2,3-dione

C21H22N4O2 — CID 166103396

IUPAC1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenylpyrazin-2-yl)methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(C2C[C@@H]3C[C@@H]3C2)CCN1Cc1cnc(-c2ccccc2)cn1
InChIInChI=1S/C21H22N4O2/c26-20-21(27)25(18-9-15-8-16(15)10-18)7-6-24(20)13-17-11-23-19(12-22-17)14-4-2-1-3-5-14/h1-5,11-12,15-16,18H,6-10,13H2/t15-,16+,18?
InChIKeyHADXYQSIINBMOF-BYICEURKSA-N
MW362.43 g/mol
LogP2.11
Rot. Bonds4

About 1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenylpyrazin-2-yl)methyl]piperazine-2,3-dione

1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenylpyrazin-2-yl)methyl]piperazine-2,3-dione (PubChem CID 166103396) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenylpyrazin-2-yl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenylpyrazin-2-yl)methyl]piperazine-2,3-dione
PubChem CID166103396
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenylpyrazin-2-yl)methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(C2C[C@@H]3C[C@@H]3C2)CCN1Cc1cnc(-c2ccccc2)cn1
InChIInChI=1S/C21H22N4O2/c26-20-21(27)25(18-9-15-8-16(15)10-18)7-6-24(20)13-17-11-23-19(12-22-17)14-4-2-1-3-5-14/h1-5,11-12,15-16,18H,6-10,13H2/t15-,16+,18?
InChIKeyHADXYQSIINBMOF-BYICEURKSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenylpyrazin-2-yl)methyl]piperazine-2,3-dione with MolForge

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Related Compounds

1-(3-phenylcyclobutyl)-4-[(6-phenyl-3-pyridinyl)methyl]piperazine-2,3-dione
CID 166103628
1-[(5-chloropyrazin-2-yl)methyl]-4-cyclopentylpiperazine-2,3-dione
CID 166103271
1-cyclopentyl-4-[(3-fluoro-5-phenyl-2-pyridinyl)methyl]piperazine-2,3-dione
CID 166103593
1-(oxolan-3-yl)-4-[(5-phenylpyrimidin-2-yl)methyl]piperazine-2,3-dione
CID 166103576
1-cyclobutyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione
CID 166103881
2-ethyl-5-phenylpyrazine
CID 22355264
1-cyclopentyl-4-[[6-(1,3-thiazol-2-yl)pyridazin-3-yl]methyl]piperazine-2,3-dione
CID 166103687
1-[(5-chloropyrazin-2-yl)methyl]-4-propylpiperazine-2,3-dione
CID 103054656
4-(4-benzyl-2,3-dioxopiperazin-1-yl)-N,N-dimethylpiperidine-1-sulfonamide
CID 20930287
2-[(5-aminopyrazin-2-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 103057379
1-cyclopentyl-4-[(1-oxido-6-phenylpyridin-1-ium-3-yl)methyl]piperazine-2,3-dione
CID 166103469
6-phenyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one
CID 175828516

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenylpyrazin-2-yl)methyl]piperazine-2,3-dione?
The IUPAC name of 1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenylpyrazin-2-yl)methyl]piperazine-2,3-dione (CID 166103396) is 1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenylpyrazin-2-yl)methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenylpyrazin-2-yl)methyl]piperazine-2,3-dione?
The canonical SMILES for 1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenylpyrazin-2-yl)methyl]piperazine-2,3-dione is O=C1C(=O)N(C2C[C@@H]3C[C@@H]3C2)CCN1Cc1cnc(-c2ccccc2)cn1.
What is the InChIKey of 1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenylpyrazin-2-yl)methyl]piperazine-2,3-dione?
The InChIKey is HADXYQSIINBMOF-BYICEURKSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-20-21(27)25(18-9-15-8-16(15)10-18)7-6-24(20)13-17-11-23-19(12-22-17)14-4-2-1-3-5-14/h1-5,11-12,15-16,18H,6-10,13H2/t15-,16+,18?.
What are the key properties of 1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenylpyrazin-2-yl)methyl]piperazine-2,3-dione?
1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenylpyrazin-2-yl)methyl]piperazine-2,3-dione has a molecular weight of 362.43 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-4-[(5-phenylpyrazin-2-yl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 166103396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).