(6R)-6-[(2R,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclohex-3-en-1-one

C43H56N2O8S — CID 90782998

About (6R)-6-[(2R,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclohex-3-en-1-one

(6R)-6-[(2R,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclohex-3-en-1-one (PubChem CID 90782998) has the molecular formula C43H56N2O8S and a molecular weight of 760.99 g/mol. Its IUPAC name is (6R)-6-[(2R,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclohex-3-en-1-one.

Molecular Properties

• Compound Name: (6R)-6-[(2R,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclohex-3-en-1-one
• PubChem CID: 90782998
• Molecular Formula: C43H56N2O8S
• Molecular Weight: 760.99 g/mol
• Exact Mass: 760.38
• IUPAC Name: (6R)-6-[(2R,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclohex-3-en-1-one
• SMILES: CCO[C@H](C)COCc1ccc([C@H]2C[C@H]([C@H]3CC=CCC3=O)N(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1
• InChI: InChI=1S/C43H56N2O8S/c1-5-51-32(3)28-50-29-33-13-16-35(17-14-33)38-26-39(37-9-6-7-10-41(37)46)45(54(47,48)36-18-11-31(2)12-19-36)27-43(38)53-30-34-15-20-42-40(25-34)44(22-24-52-42)21-8-23-49-4/h6-7,11-20,25,32,37-39,43H,5,8-10,21-24,26-30H2,1-4H3/t32-,37-,38-,39-,43+/m1/s1
• InChIKey: VHLKWYJXOKTZLL-BCRJCGTRSA-N
• XLogP: 6.84
• TPSA: 103.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.99
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(2R,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclohex-3-en-1-one?

The IUPAC name of (6R)-6-[(2R,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclohex-3-en-1-one (CID 90782998) is (6R)-6-[(2R,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclohex-3-en-1-one.

What is the SMILES notation for (6R)-6-[(2R,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclohex-3-en-1-one?

The canonical SMILES for (6R)-6-[(2R,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclohex-3-en-1-one is CCO[C@H](C)COCc1ccc([C@H]2C[C@H]([C@H]3CC=CCC3=O)N(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1.

What is the InChIKey of (6R)-6-[(2R,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclohex-3-en-1-one?

The InChIKey is VHLKWYJXOKTZLL-BCRJCGTRSA-N. The full InChI is InChI=1S/C43H56N2O8S/c1-5-51-32(3)28-50-29-33-13-16-35(17-14-33)38-26-39(37-9-6-7-10-41(37)46)45(54(47,48)36-18-11-31(2)12-19-36)27-43(38)53-30-34-15-20-42-40(25-34)44(22-24-52-42)21-8-23-49-4/h6-7,11-20,25,32,37-39,43H,5,8-10,21-24,26-30H2,1-4H3/t32-,37-,38-,39-,43+/m1/s1.

What are the key properties of (6R)-6-[(2R,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclohex-3-en-1-one?

(6R)-6-[(2R,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclohex-3-en-1-one has a molecular weight of 760.99 g/mol, XLogP of 6.84, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(2R,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]cyclohex-3-en-1-one is sourced from PubChem (CID 90782998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).