(6S,7R)-4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H26N4O3 — CID 22828289

IUPAC(6S,7R)-4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=C[C@@H](C3)[C@@H]2C(=O)N1CC(O)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H26N4O3/c26-16(12-23-7-9-24(10-8-23)17-3-1-2-6-22-17)13-25-20(27)18-14-4-5-15(11-14)19(18)21(25)28/h1-6,14-16,18-19,26H,7-13H2/t14-,15?,16?,18-,19?/m0/s1
InChIKeyBJDIHMCFUMESOB-RHZJOVNOSA-N
MW382.46 g/mol
LogP0.37
Rot. Bonds5

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

(6S,7R)-4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 22828289) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (6S,7R)-4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(6S,7R)-4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID22828289
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(6S,7R)-4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=C[C@@H](C3)[C@@H]2C(=O)N1CC(O)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H26N4O3/c26-16(12-23-7-9-24(10-8-23)17-3-1-2-6-22-17)13-25-20(27)18-14-4-5-15(11-14)19(18)21(25)28/h1-6,14-16,18-19,26H,7-13H2/t14-,15?,16?,18-,19?/m0/s1
InChIKeyBJDIHMCFUMESOB-RHZJOVNOSA-N
XLogP0.37
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aR)-2-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 13304487
4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 13304413
(Z)-but-2-enedioic acid;[1-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] N-cyclohexylcarbamate
CID 70515152
1-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 13304715
3-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 9459460
[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] (E)-non-2-enoate
CID 13342960
1-propan-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3863720
(1R,2S,6R,7R)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23308558
(1R,2S,6R,7S)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6950417
4,10-bis[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 10652152
1-ethoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3774471
(2S)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 26772403

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (6S,7R)-4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 22828289) is (6S,7R)-4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (6S,7R)-4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (6S,7R)-4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=C[C@@H](C3)[C@@H]2C(=O)N1CC(O)CN1CCN(c2ccccn2)CC1.
What is the InChIKey of (6S,7R)-4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is BJDIHMCFUMESOB-RHZJOVNOSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-16(12-23-7-9-24(10-8-23)17-3-1-2-6-22-17)13-25-20(27)18-14-4-5-15(11-14)19(18)21(25)28/h1-6,14-16,18-19,26H,7-13H2/t14-,15?,16?,18-,19?/m0/s1.
What are the key properties of (6S,7R)-4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(6S,7R)-4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 382.46 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 22828289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).