(3R,6aS,8R,10aS)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-N-(3,5-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide

C25H35Cl2N3O5 — CID 54660480

About (3R,6aS,8R,10aS)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-N-(3,5-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide

(3R,6aS,8R,10aS)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-N-(3,5-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide (PubChem CID 54660480) has the molecular formula C25H35Cl2N3O5 and a molecular weight of 528.48 g/mol. Its IUPAC name is (3R,6aS,8R,10aS)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-N-(3,5-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide.

Molecular Properties

• Compound Name: (3R,6aS,8R,10aS)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-N-(3,5-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
• PubChem CID: 54660480
• Molecular Formula: C25H35Cl2N3O5
• Molecular Weight: 528.48 g/mol
• Exact Mass: 527.20
• IUPAC Name: (3R,6aS,8R,10aS)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-N-(3,5-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
• SMILES: O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)NCC1CCCCC1
• InChI: InChI=1S/C25H35Cl2N3O5/c26-17-8-18(27)10-19(9-17)29-25(33)30-13-20(31)14-34-15-23-22(30)7-6-21(35-23)11-24(32)28-12-16-4-2-1-3-5-16/h8-10,16,20-23,31H,1-7,11-15H2,(H,28,32)(H,29,33)/t20-,21-,22+,23-/m1/s1
• InChIKey: OBQIEJDBLOJIJG-BXXSPATCSA-N
• XLogP: 4.22
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,6aS,8R,10aS)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-N-(3,5-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?

The IUPAC name of (3R,6aS,8R,10aS)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-N-(3,5-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide (CID 54660480) is (3R,6aS,8R,10aS)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-N-(3,5-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide.

What is the SMILES notation for (3R,6aS,8R,10aS)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-N-(3,5-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?

The canonical SMILES for (3R,6aS,8R,10aS)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-N-(3,5-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide is O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)NCC1CCCCC1.

What is the InChIKey of (3R,6aS,8R,10aS)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-N-(3,5-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?

The InChIKey is OBQIEJDBLOJIJG-BXXSPATCSA-N. The full InChI is InChI=1S/C25H35Cl2N3O5/c26-17-8-18(27)10-19(9-17)29-25(33)30-13-20(31)14-34-15-23-22(30)7-6-21(35-23)11-24(32)28-12-16-4-2-1-3-5-16/h8-10,16,20-23,31H,1-7,11-15H2,(H,28,32)(H,29,33)/t20-,21-,22+,23-/m1/s1.

What are the key properties of (3R,6aS,8R,10aS)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-N-(3,5-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?

(3R,6aS,8R,10aS)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-N-(3,5-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide has a molecular weight of 528.48 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6aS,8R,10aS)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-N-(3,5-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide is sourced from PubChem (CID 54660480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).