(1R,2R,6S,7R)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H21N5O3 — CID 23376360

IUPAC(1R,2R,6S,7R)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H21N5O3/c25-14(22-6-8-23(9-7-22)19-20-4-1-5-21-19)11-24-17(26)15-12-2-3-13(10-12)16(15)18(24)27/h1-5,12-13,15-16H,6-11H2/t12-,13-,15-,16+/m0/s1
InChIKeyCUFFNKJMVKGAEA-DARAHFNDSA-N
MW367.41 g/mol
LogP-0.07
Rot. Bonds3

About (1R,2R,6S,7R)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 23376360) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID23376360
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name(1R,2R,6S,7R)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H21N5O3/c25-14(22-6-8-23(9-7-22)19-20-4-1-5-21-19)11-24-17(26)15-12-2-3-13(10-12)16(15)18(24)27/h1-5,12-13,15-16H,6-11H2/t12-,13-,15-,16+/m0/s1
InChIKeyCUFFNKJMVKGAEA-DARAHFNDSA-N
XLogP-0.07
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,7R)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-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,6R,7R)-4-[2-[4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124753926
4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4099040
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001
(1R,2S,3R,4R)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98140474
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 11925726
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 17406006
(1R,2R,6R,7R)-4-(2-oxo-2-piperidin-1-ylethyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 129450199
2-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108995384
2-morpholin-4-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 91833632
(1R,2S,6S,7S)-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 29149257
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 23376360) is (1R,2R,6S,7R)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (1R,2R,6S,7R)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is CUFFNKJMVKGAEA-DARAHFNDSA-N. The full InChI is InChI=1S/C19H21N5O3/c25-14(22-6-8-23(9-7-22)19-20-4-1-5-21-19)11-24-17(26)15-12-2-3-13(10-12)16(15)18(24)27/h1-5,12-13,15-16H,6-11H2/t12-,13-,15-,16+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7R)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 367.41 g/mol, XLogP of -0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 23376360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).