4-[7-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

C25H29N3O5 — CID 58389000

IUPAC4-[7-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESCC1CCN(Cc2cc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)on2)CC1
InChIInChI=1S/C25H29N3O5/c1-16-7-9-27(10-8-16)13-17-11-19(33-26-17)15-32-24-4-2-3-20-21(24)14-28(25(20)31)22-6-5-18(29)12-23(22)30/h2-4,11,16,22H,5-10,12-15H2,1H3
InChIKeyLBFZKCDCCQLZTP-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.13
Rot. Bonds6

About 4-[7-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 58389000) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 4-[7-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[7-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
PubChem CID58389000
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name4-[7-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESCC1CCN(Cc2cc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)on2)CC1
InChIInChI=1S/C25H29N3O5/c1-16-7-9-27(10-8-16)13-17-11-19(33-26-17)15-32-24-4-2-3-20-21(24)14-28(25(20)31)22-6-5-18(29)12-23(22)30/h2-4,11,16,22H,5-10,12-15H2,1H3
InChIKeyLBFZKCDCCQLZTP-UHFFFAOYSA-N
XLogP3.13
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[7-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 58389000) is 4-[7-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[7-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[7-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is CC1CCN(Cc2cc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)on2)CC1.
What is the InChIKey of 4-[7-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The InChIKey is LBFZKCDCCQLZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-16-7-9-27(10-8-16)13-17-11-19(33-26-17)15-32-24-4-2-3-20-21(24)14-28(25(20)31)22-6-5-18(29)12-23(22)30/h2-4,11,16,22H,5-10,12-15H2,1H3.
What are the key properties of 4-[7-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
4-[7-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 451.52 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 58389000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).