(4aR,8aS)-6-[4-[(3-methylsulfonylphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C26H32N4O5S — CID 148532143

About (4aR,8aS)-6-[4-[(3-methylsulfonylphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[4-[(3-methylsulfonylphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 148532143) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[(3-methylsulfonylphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: (4aR,8aS)-6-[4-[(3-methylsulfonylphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
• PubChem CID: 148532143
• Molecular Formula: C26H32N4O5S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.21
• IUPAC Name: (4aR,8aS)-6-[4-[(3-methylsulfonylphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
• SMILES: CS(=O)(=O)c1cccc(C(c2ccncc2)C2CCN(C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)CC2)c1
• InChI: InChI=1S/C26H32N4O5S/c1-36(33,34)21-4-2-3-20(15-21)25(18-5-10-27-11-6-18)19-7-12-29(13-8-19)26(32)30-14-9-23-22(16-30)28-24(31)17-35-23/h2-6,10-11,15,19,22-23,25H,7-9,12-14,16-17H2,1H3,(H,28,31)/t22-,23+,25?/m1/s1
• InChIKey: MQMQCHUNKXZSPJ-QRKINALSSA-N
• XLogP: 2.04
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-[(3-methylsulfonylphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?

The IUPAC name of (4aR,8aS)-6-[4-[(3-methylsulfonylphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 148532143) is (4aR,8aS)-6-[4-[(3-methylsulfonylphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

What is the SMILES notation for (4aR,8aS)-6-[4-[(3-methylsulfonylphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?

The canonical SMILES for (4aR,8aS)-6-[4-[(3-methylsulfonylphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is CS(=O)(=O)c1cccc(C(c2ccncc2)C2CCN(C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)CC2)c1.

What is the InChIKey of (4aR,8aS)-6-[4-[(3-methylsulfonylphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?

The InChIKey is MQMQCHUNKXZSPJ-QRKINALSSA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-36(33,34)21-4-2-3-20(15-21)25(18-5-10-27-11-6-18)19-7-12-29(13-8-19)26(32)30-14-9-23-22(16-30)28-24(31)17-35-23/h2-6,10-11,15,19,22-23,25H,7-9,12-14,16-17H2,1H3,(H,28,31)/t22-,23+,25?/m1/s1.

What are the key properties of (4aR,8aS)-6-[4-[(3-methylsulfonylphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?

(4aR,8aS)-6-[4-[(3-methylsulfonylphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 512.63 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,8aS)-6-[4-[(3-methylsulfonylphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 148532143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).