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

C23H27N5O3 — CID 138577556

IUPAC3-[6-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C23H27N5O3/c1-26-9-8-18(25-26)14-27-10-6-15(7-11-27)16-2-3-19-17(12-16)13-28(23(19)31)20-4-5-21(29)24-22(20)30/h2-3,8-9,12,15,20H,4-7,10-11,13-14H2,1H3,(H,24,29,30)
InChIKeyQDISJEOFPDXMGD-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.56
Rot. Bonds4

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

3-[6-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 138577556) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[6-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID138577556
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name3-[6-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C23H27N5O3/c1-26-9-8-18(25-26)14-27-10-6-15(7-11-27)16-2-3-19-17(12-16)13-28(23(19)31)20-4-5-21(29)24-22(20)30/h2-3,8-9,12,15,20H,4-7,10-11,13-14H2,1H3,(H,24,29,30)
InChIKeyQDISJEOFPDXMGD-UHFFFAOYSA-N
XLogP1.56
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.56
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-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 138577556) is 3-[6-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1.
What is the InChIKey of 3-[6-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QDISJEOFPDXMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-26-9-8-18(25-26)14-27-10-6-15(7-11-27)16-2-3-19-17(12-16)13-28(23(19)31)20-4-5-21(29)24-22(20)30/h2-3,8-9,12,15,20H,4-7,10-11,13-14H2,1H3,(H,24,29,30).
What are the key properties of 3-[6-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 421.50 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 138577556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).