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

C27H31ClN4O4 — CID 165403320

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

3-[6-[3-chloro-4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165403320) has the molecular formula C27H31ClN4O4 and a molecular weight of 511.02 g/mol. Its IUPAC name is 3-[6-[3-chloro-4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-chloro-4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 165403320
• Molecular Formula: C27H31ClN4O4
• Molecular Weight: 511.02 g/mol
• Exact Mass: 510.20
• IUPAC Name: 3-[6-[3-chloro-4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(C)(O)C1CCN(Cc2ccnc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)c2Cl)CC1
• InChI: InChI=1S/C27H31ClN4O4/c1-27(2,36)19-8-11-31(12-9-19)14-17-7-10-29-24(23(17)28)16-3-4-20-18(13-16)15-32(26(20)35)21-5-6-22(33)30-25(21)34/h3-4,7,10,13,19,21,36H,5-6,8-9,11-12,14-15H2,1-2H3,(H,30,33,34)
• InChIKey: CDNQNKAJGAWFQO-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.02
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-chloro-4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-chloro-4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165403320) is 3-[6-[3-chloro-4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-chloro-4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-chloro-4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(O)C1CCN(Cc2ccnc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)c2Cl)CC1.

What is the InChIKey of 3-[6-[3-chloro-4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is CDNQNKAJGAWFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O4/c1-27(2,36)19-8-11-31(12-9-19)14-17-7-10-29-24(23(17)28)16-3-4-20-18(13-16)15-32(26(20)35)21-5-6-22(33)30-25(21)34/h3-4,7,10,13,19,21,36H,5-6,8-9,11-12,14-15H2,1-2H3,(H,30,33,34).

What are the key properties of 3-[6-[3-chloro-4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-chloro-4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 511.02 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-chloro-4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165403320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).