1-[6-[(2S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H29N3O3 — CID 175911469

IUPAC1-[6-[(2S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@H]1CC(c2ccc3c(c2)CN(N2C(=O)CCCC2=O)C3=O)CCN1Cc1ccccc1
InChIInChI=1S/C26H29N3O3/c1-18-14-21(12-13-27(18)16-19-6-3-2-4-7-19)20-10-11-23-22(15-20)17-28(26(23)32)29-24(30)8-5-9-25(29)31/h2-4,6-7,10-11,15,18,21H,5,8-9,12-14,16-17H2,1H3/t18-,21?/m0/s1
InChIKeyQUTQKYJNLHNYRP-YMXDCFFPSA-N
MW431.54 g/mol
LogP3.86
Rot. Bonds4

About 1-[6-[(2S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

1-[6-[(2S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175911469) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[6-[(2S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-[6-[(2S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID175911469
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name1-[6-[(2S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@H]1CC(c2ccc3c(c2)CN(N2C(=O)CCCC2=O)C3=O)CCN1Cc1ccccc1
InChIInChI=1S/C26H29N3O3/c1-18-14-21(12-13-27(18)16-19-6-3-2-4-7-19)20-10-11-23-22(15-20)17-28(26(23)32)29-24(30)8-5-9-25(29)31/h2-4,6-7,10-11,15,18,21H,5,8-9,12-14,16-17H2,1H3/t18-,21?/m0/s1
InChIKeyQUTQKYJNLHNYRP-YMXDCFFPSA-N
XLogP3.86
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 1-[6-[(2S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175911469) is 1-[6-[(2S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 1-[6-[(2S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 1-[6-[(2S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@H]1CC(c2ccc3c(c2)CN(N2C(=O)CCCC2=O)C3=O)CCN1Cc1ccccc1.
What is the InChIKey of 1-[6-[(2S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QUTQKYJNLHNYRP-YMXDCFFPSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-18-14-21(12-13-27(18)16-19-6-3-2-4-7-19)20-10-11-23-22(15-20)17-28(26(23)32)29-24(30)8-5-9-25(29)31/h2-4,6-7,10-11,15,18,21H,5,8-9,12-14,16-17H2,1H3/t18-,21?/m0/s1.
What are the key properties of 1-[6-[(2S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
1-[6-[(2S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 431.54 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175911469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).