methyl 2-acetyloxy-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-ynoate

C32H37NO7 — CID 22824510

IUPACmethyl 2-acetyloxy-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-ynoate
SMILESCOC(=O)C(CC#CCC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1)OC(C)=O
InChIInChI=1S/C32H37NO7/c1-23(34)40-29(32(36)37-2)12-8-4-7-11-27-30(21-28(35)31(27)33-17-19-38-20-18-33)39-22-24-13-15-26(16-14-24)25-9-5-3-6-10-25/h3,5-6,9-10,13-16,27,29-31H,7,11-12,17-22H2,1-2H3/t27-,29?,30-,31+/m0/s1
InChIKeyZLFSTBZGMIQNQV-LVJQFRTQSA-N
MW547.65 g/mol
LogP3.81
Rot. Bonds10

About methyl 2-acetyloxy-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-ynoate

methyl 2-acetyloxy-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-ynoate (PubChem CID 22824510) has the molecular formula C32H37NO7 and a molecular weight of 547.65 g/mol. Its IUPAC name is methyl 2-acetyloxy-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-ynoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-ynoate
PubChem CID22824510
Molecular FormulaC32H37NO7
Molecular Weight547.65 g/mol
Exact Mass547.26
IUPAC Namemethyl 2-acetyloxy-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-ynoate
SMILESCOC(=O)C(CC#CCC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1)OC(C)=O
InChIInChI=1S/C32H37NO7/c1-23(34)40-29(32(36)37-2)12-8-4-7-11-27-30(21-28(35)31(27)33-17-19-38-20-18-33)39-22-24-13-15-26(16-14-24)25-9-5-3-6-10-25/h3,5-6,9-10,13-16,27,29-31H,7,11-12,17-22H2,1-2H3/t27-,29?,30-,31+/m0/s1
InChIKeyZLFSTBZGMIQNQV-LVJQFRTQSA-N
XLogP3.81
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-ynoate?
The IUPAC name of methyl 2-acetyloxy-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-ynoate (CID 22824510) is methyl 2-acetyloxy-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-ynoate.
What is the SMILES notation for methyl 2-acetyloxy-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-ynoate?
The canonical SMILES for methyl 2-acetyloxy-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-ynoate is COC(=O)C(CC#CCC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1)OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-ynoate?
The InChIKey is ZLFSTBZGMIQNQV-LVJQFRTQSA-N. The full InChI is InChI=1S/C32H37NO7/c1-23(34)40-29(32(36)37-2)12-8-4-7-11-27-30(21-28(35)31(27)33-17-19-38-20-18-33)39-22-24-13-15-26(16-14-24)25-9-5-3-6-10-25/h3,5-6,9-10,13-16,27,29-31H,7,11-12,17-22H2,1-2H3/t27-,29?,30-,31+/m0/s1.
What are the key properties of methyl 2-acetyloxy-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-ynoate?
methyl 2-acetyloxy-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-ynoate has a molecular weight of 547.65 g/mol, XLogP of 3.81, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-ynoate is sourced from PubChem (CID 22824510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).