[2-(dimethylamino)-2-oxoethyl] (Z)-7-[(1R,2R,3S,5S)-3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate

C33H44N2O6 — CID 70486903

About [2-(dimethylamino)-2-oxoethyl] (Z)-7-[(1R,2R,3S,5S)-3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate

[2-(dimethylamino)-2-oxoethyl] (Z)-7-[(1R,2R,3S,5S)-3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate (PubChem CID 70486903) has the molecular formula C33H44N2O6 and a molecular weight of 564.72 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] (Z)-7-[(1R,2R,3S,5S)-3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate.

Molecular Properties

• Compound Name: [2-(dimethylamino)-2-oxoethyl] (Z)-7-[(1R,2R,3S,5S)-3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
• PubChem CID: 70486903
• Molecular Formula: C33H44N2O6
• Molecular Weight: 564.72 g/mol
• Exact Mass: 564.32
• IUPAC Name: [2-(dimethylamino)-2-oxoethyl] (Z)-7-[(1R,2R,3S,5S)-3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
• SMILES: CN(C)C(=O)COC(=O)CC/C=C\CC[C@@H]1[C@@H](N2CCOCC2)[C@@H](O)C[C@@H]1OCc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C33H44N2O6/c1-34(2)31(37)24-41-32(38)13-9-4-3-8-12-28-30(22-29(36)33(28)35-18-20-39-21-19-35)40-23-25-14-16-27(17-15-25)26-10-6-5-7-11-26/h3-7,10-11,14-17,28-30,33,36H,8-9,12-13,18-24H2,1-2H3/b4-3-/t28-,29-,30-,33+/m0/s1
• InChIKey: ROSKQMOLIIJSDF-VQAVVZFBSA-N
• XLogP: 4.07
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] (Z)-7-[(1R,2R,3S,5S)-3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate?

The IUPAC name of [2-(dimethylamino)-2-oxoethyl] (Z)-7-[(1R,2R,3S,5S)-3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate (CID 70486903) is [2-(dimethylamino)-2-oxoethyl] (Z)-7-[(1R,2R,3S,5S)-3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate.

What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] (Z)-7-[(1R,2R,3S,5S)-3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate?

The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] (Z)-7-[(1R,2R,3S,5S)-3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate is CN(C)C(=O)COC(=O)CC/C=C\CC[C@@H]1[C@@H](N2CCOCC2)[C@@H](O)C[C@@H]1OCc1ccc(-c2ccccc2)cc1.

What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] (Z)-7-[(1R,2R,3S,5S)-3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate?

The InChIKey is ROSKQMOLIIJSDF-VQAVVZFBSA-N. The full InChI is InChI=1S/C33H44N2O6/c1-34(2)31(37)24-41-32(38)13-9-4-3-8-12-28-30(22-29(36)33(28)35-18-20-39-21-19-35)40-23-25-14-16-27(17-15-25)26-10-6-5-7-11-26/h3-7,10-11,14-17,28-30,33,36H,8-9,12-13,18-24H2,1-2H3/b4-3-/t28-,29-,30-,33+/m0/s1.

What are the key properties of [2-(dimethylamino)-2-oxoethyl] (Z)-7-[(1R,2R,3S,5S)-3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate?

[2-(dimethylamino)-2-oxoethyl] (Z)-7-[(1R,2R,3S,5S)-3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate has a molecular weight of 564.72 g/mol, XLogP of 4.07, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dimethylamino)-2-oxoethyl] (Z)-7-[(1R,2R,3S,5S)-3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate is sourced from PubChem (CID 70486903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).