4-[2-oxo-2-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C25H27N5O3 — CID 16670191

IUPAC4-[2-oxo-2-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(CN1C(=O)C2C3CCC(C3)C2C1=O)N1CCCC(c2ncncc2-c2ccncc2)C1
InChIInChI=1S/C25H27N5O3/c31-20(13-30-24(32)21-16-3-4-17(10-16)22(21)25(30)33)29-9-1-2-18(12-29)23-19(11-27-14-28-23)15-5-7-26-8-6-15/h5-8,11,14,16-18,21-22H,1-4,9-10,12-13H2
InChIKeySYAJQMSNCWYZCA-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.28
Rot. Bonds4

About 4-[2-oxo-2-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

4-[2-oxo-2-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 16670191) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[2-oxo-2-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-[2-oxo-2-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID16670191
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name4-[2-oxo-2-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(CN1C(=O)C2C3CCC(C3)C2C1=O)N1CCCC(c2ncncc2-c2ccncc2)C1
InChIInChI=1S/C25H27N5O3/c31-20(13-30-24(32)21-16-3-4-17(10-16)22(21)25(30)33)29-9-1-2-18(12-29)23-19(11-27-14-28-23)15-5-7-26-8-6-15/h5-8,11,14,16-18,21-22H,1-4,9-10,12-13H2
InChIKeySYAJQMSNCWYZCA-UHFFFAOYSA-N
XLogP2.28
TPSA96.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-[2-oxo-2-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 16670191) is 4-[2-oxo-2-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-[2-oxo-2-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-[2-oxo-2-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)N1CCCC(c2ncncc2-c2ccncc2)C1.
What is the InChIKey of 4-[2-oxo-2-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is SYAJQMSNCWYZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c31-20(13-30-24(32)21-16-3-4-17(10-16)22(21)25(30)33)29-9-1-2-18(12-29)23-19(11-27-14-28-23)15-5-7-26-8-6-15/h5-8,11,14,16-18,21-22H,1-4,9-10,12-13H2.
What are the key properties of 4-[2-oxo-2-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
4-[2-oxo-2-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 445.52 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 16670191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).