(5-methyl-2-propan-2-ylcyclohexyl) 6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]pyridine-3-carboxylate

C30H35N3O5S — CID 166817786

About (5-methyl-2-propan-2-ylcyclohexyl) 6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]pyridine-3-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) 6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]pyridine-3-carboxylate (PubChem CID 166817786) has the molecular formula C30H35N3O5S and a molecular weight of 549.69 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: (5-methyl-2-propan-2-ylcyclohexyl) 6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]pyridine-3-carboxylate
• PubChem CID: 166817786
• Molecular Formula: C30H35N3O5S
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.23
• IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) 6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]pyridine-3-carboxylate
• SMILES: CC1CCC(C(C)C)C(OC(=O)c2ccc(CSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nc2)C1
• InChI: InChI=1S/C30H35N3O5S/c1-17(2)21-10-7-18(3)13-25(21)38-30(37)19-8-9-20(31-14-19)16-39-26-6-4-5-22-23(26)15-33(29(22)36)24-11-12-27(34)32-28(24)35/h4-6,8-9,14,17-18,21,24-25H,7,10-13,15-16H2,1-3H3,(H,32,34,35)
• InChIKey: WHTDGMUGAYKXTD-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]pyridine-3-carboxylate?

The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]pyridine-3-carboxylate (CID 166817786) is (5-methyl-2-propan-2-ylcyclohexyl) 6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]pyridine-3-carboxylate.

What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]pyridine-3-carboxylate?

The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]pyridine-3-carboxylate is CC1CCC(C(C)C)C(OC(=O)c2ccc(CSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nc2)C1.

What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]pyridine-3-carboxylate?

The InChIKey is WHTDGMUGAYKXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5S/c1-17(2)21-10-7-18(3)13-25(21)38-30(37)19-8-9-20(31-14-19)16-39-26-6-4-5-22-23(26)15-33(29(22)36)24-11-12-27(34)32-28(24)35/h4-6,8-9,14,17-18,21,24-25H,7,10-13,15-16H2,1-3H3,(H,32,34,35).

What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]pyridine-3-carboxylate?

(5-methyl-2-propan-2-ylcyclohexyl) 6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]pyridine-3-carboxylate has a molecular weight of 549.69 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-propan-2-ylcyclohexyl) 6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]pyridine-3-carboxylate is sourced from PubChem (CID 166817786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).