methyl 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoate

C29H39NO3S — CID 54012010

IUPACmethyl 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoate
SMILESCOC(=O)CCC=CCC[C@H]1[C@@H](OCc2ccc(-c3cccs3)cc2)CC[C@@H]1N1CCCCC1
InChIInChI=1S/C29H39NO3S/c1-32-29(31)12-6-3-2-5-10-25-26(30-19-7-4-8-20-30)17-18-27(25)33-22-23-13-15-24(16-14-23)28-11-9-21-34-28/h2-3,9,11,13-16,21,25-27H,4-8,10,12,17-20,22H2,1H3/t25-,26+,27+/m1/s1
InChIKeyKSZZNBXEHDFKQA-PVHODMMVSA-N
MW481.70 g/mol
LogP6.85
Rot. Bonds11

About methyl 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoate

methyl 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoate (PubChem CID 54012010) has the molecular formula C29H39NO3S and a molecular weight of 481.70 g/mol. Its IUPAC name is methyl 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoate
PubChem CID54012010
Molecular FormulaC29H39NO3S
Molecular Weight481.70 g/mol
Exact Mass481.27
IUPAC Namemethyl 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoate
SMILESCOC(=O)CCC=CCC[C@H]1[C@@H](OCc2ccc(-c3cccs3)cc2)CC[C@@H]1N1CCCCC1
InChIInChI=1S/C29H39NO3S/c1-32-29(31)12-6-3-2-5-10-25-26(30-19-7-4-8-20-30)17-18-27(25)33-22-23-13-15-24(16-14-23)28-11-9-21-34-28/h2-3,9,11,13-16,21,25-27H,4-8,10,12,17-20,22H2,1H3/t25-,26+,27+/m1/s1
InChIKeyKSZZNBXEHDFKQA-PVHODMMVSA-N
XLogP6.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.70
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoate?
The IUPAC name of methyl 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoate (CID 54012010) is methyl 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoate.
What is the SMILES notation for methyl 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoate?
The canonical SMILES for methyl 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoate is COC(=O)CCC=CCC[C@H]1[C@@H](OCc2ccc(-c3cccs3)cc2)CC[C@@H]1N1CCCCC1.
What is the InChIKey of methyl 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoate?
The InChIKey is KSZZNBXEHDFKQA-PVHODMMVSA-N. The full InChI is InChI=1S/C29H39NO3S/c1-32-29(31)12-6-3-2-5-10-25-26(30-19-7-4-8-20-30)17-18-27(25)33-22-23-13-15-24(16-14-23)28-11-9-21-34-28/h2-3,9,11,13-16,21,25-27H,4-8,10,12,17-20,22H2,1H3/t25-,26+,27+/m1/s1.
What are the key properties of methyl 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoate?
methyl 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoate has a molecular weight of 481.70 g/mol, XLogP of 6.85, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoate is sourced from PubChem (CID 54012010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).