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

C33H44N2O5 — CID 54454060

IUPAC2-(dimethylamino)ethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
SMILESCN(C)CCOC(=O)CCC=CCC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1
InChIInChI=1S/C33H44N2O5/c1-34(2)18-23-39-32(37)13-9-4-3-8-12-29-31(24-30(36)33(29)35-19-21-38-22-20-35)40-25-26-14-16-28(17-15-26)27-10-6-5-7-11-27/h3-7,10-11,14-17,29,31,33H,8-9,12-13,18-25H2,1-2H3/t29-,31-,33+/m0/s1
InChIKeyWWYBFGINIYXGQE-FXFVSWTPSA-N
MW548.72 g/mol
LogP4.75
Rot. Bonds14

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

2-(dimethylamino)ethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate (PubChem CID 54454060) has the molecular formula C33H44N2O5 and a molecular weight of 548.72 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
PubChem CID54454060
Molecular FormulaC33H44N2O5
Molecular Weight548.72 g/mol
Exact Mass548.33
IUPAC Name2-(dimethylamino)ethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
SMILESCN(C)CCOC(=O)CCC=CCC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1
InChIInChI=1S/C33H44N2O5/c1-34(2)18-23-39-32(37)13-9-4-3-8-12-29-31(24-30(36)33(29)35-19-21-38-22-20-35)40-25-26-14-16-28(17-15-26)27-10-6-5-7-11-27/h3-7,10-11,14-17,29,31,33H,8-9,12-13,18-25H2,1-2H3/t29-,31-,33+/m0/s1
InChIKeyWWYBFGINIYXGQE-FXFVSWTPSA-N
XLogP4.75
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.72
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate?
The IUPAC name of 2-(dimethylamino)ethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate (CID 54454060) is 2-(dimethylamino)ethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate?
The canonical SMILES for 2-(dimethylamino)ethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate is CN(C)CCOC(=O)CCC=CCC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1.
What is the InChIKey of 2-(dimethylamino)ethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate?
The InChIKey is WWYBFGINIYXGQE-FXFVSWTPSA-N. The full InChI is InChI=1S/C33H44N2O5/c1-34(2)18-23-39-32(37)13-9-4-3-8-12-29-31(24-30(36)33(29)35-19-21-38-22-20-35)40-25-26-14-16-28(17-15-26)27-10-6-5-7-11-27/h3-7,10-11,14-17,29,31,33H,8-9,12-13,18-25H2,1-2H3/t29-,31-,33+/m0/s1.
What are the key properties of 2-(dimethylamino)ethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate?
2-(dimethylamino)ethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate has a molecular weight of 548.72 g/mol, XLogP of 4.75, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate is sourced from PubChem (CID 54454060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).