3-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H28N4O4 — CID 154680597

IUPAC3-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1
InChIInChI=1S/C25H28N4O4/c1-33-23-7-2-16(13-26-23)14-28-10-8-17(9-11-28)18-3-4-20-19(12-18)15-29(25(20)32)21-5-6-22(30)27-24(21)31/h2-4,7,12-13,17,21H,5-6,8-11,14-15H2,1H3,(H,27,30,31)
InChIKeyAKSARQOBAQZYHA-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.23
Rot. Bonds5

About 3-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154680597) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID154680597
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name3-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1
InChIInChI=1S/C25H28N4O4/c1-33-23-7-2-16(13-26-23)14-28-10-8-17(9-11-28)18-3-4-20-19(12-18)15-29(25(20)32)21-5-6-22(30)27-24(21)31/h2-4,7,12-13,17,21H,5-6,8-11,14-15H2,1H3,(H,27,30,31)
InChIKeyAKSARQOBAQZYHA-UHFFFAOYSA-N
XLogP2.23
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.23
H-Bond Donors ≤ 51
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 3-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154680597) is 3-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1.
What is the InChIKey of 3-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is AKSARQOBAQZYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-33-23-7-2-16(13-26-23)14-28-10-8-17(9-11-28)18-3-4-20-19(12-18)15-29(25(20)32)21-5-6-22(30)27-24(21)31/h2-4,7,12-13,17,21H,5-6,8-11,14-15H2,1H3,(H,27,30,31).
What are the key properties of 3-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 448.52 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154680597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).