1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-4-sulfinamide

C29H36N4O5S — CID 142427948

About 1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-4-sulfinamide

1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-4-sulfinamide (PubChem CID 142427948) has the molecular formula C29H36N4O5S and a molecular weight of 552.70 g/mol. Its IUPAC name is 1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-4-sulfinamide.

Molecular Properties

• Compound Name: 1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-4-sulfinamide
• PubChem CID: 142427948
• Molecular Formula: C29H36N4O5S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.24
• IUPAC Name: 1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-4-sulfinamide
• SMILES: NS(=O)C1CCN(C(=O)c2ccc3c(c2)CN(C(=O)c2cc(OCC4CCOCC4)nc(C4CC4)c2)C3)CC1
• InChI: InChI=1S/C29H36N4O5S/c30-39(36)25-5-9-32(10-6-25)28(34)21-3-4-22-16-33(17-24(22)13-21)29(35)23-14-26(20-1-2-20)31-27(15-23)38-18-19-7-11-37-12-8-19/h3-4,13-15,19-20,25H,1-2,5-12,16-18,30H2
• InChIKey: CEZKSFXMEGXKBP-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 115.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-4-sulfinamide?

The IUPAC name of 1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-4-sulfinamide (CID 142427948) is 1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-4-sulfinamide.

What is the SMILES notation for 1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-4-sulfinamide?

The canonical SMILES for 1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-4-sulfinamide is NS(=O)C1CCN(C(=O)c2ccc3c(c2)CN(C(=O)c2cc(OCC4CCOCC4)nc(C4CC4)c2)C3)CC1.

What is the InChIKey of 1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-4-sulfinamide?

The InChIKey is CEZKSFXMEGXKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5S/c30-39(36)25-5-9-32(10-6-25)28(34)21-3-4-22-16-33(17-24(22)13-21)29(35)23-14-26(20-1-2-20)31-27(15-23)38-18-19-7-11-37-12-8-19/h3-4,13-15,19-20,25H,1-2,5-12,16-18,30H2.

What are the key properties of 1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-4-sulfinamide?

1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-4-sulfinamide has a molecular weight of 552.70 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-4-sulfinamide is sourced from PubChem (CID 142427948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).