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

C28H37NO3S — CID 54123135

IUPAC7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
SMILESO=C(O)CCC=CCC[C@H]1[C@@H](OCc2ccc(-c3cccs3)cc2)CC[C@@H]1N1CCCCC1
InChIInChI=1S/C28H37NO3S/c30-28(31)11-5-2-1-4-9-24-25(29-18-6-3-7-19-29)16-17-26(24)32-21-22-12-14-23(15-13-22)27-10-8-20-33-27/h1-2,8,10,12-15,20,24-26H,3-7,9,11,16-19,21H2,(H,30,31)/t24-,25+,26+/m1/s1
InChIKeyNPCSTNHYKHCTLO-ZNZIZOMTSA-N
MW467.68 g/mol
LogP6.77
Rot. Bonds11

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

7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoic acid (PubChem CID 54123135) has the molecular formula C28H37NO3S and a molecular weight of 467.68 g/mol. Its IUPAC name is 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoic acid.

Molecular Properties

Compound Name7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
PubChem CID54123135
Molecular FormulaC28H37NO3S
Molecular Weight467.68 g/mol
Exact Mass467.25
IUPAC Name7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
SMILESO=C(O)CCC=CCC[C@H]1[C@@H](OCc2ccc(-c3cccs3)cc2)CC[C@@H]1N1CCCCC1
InChIInChI=1S/C28H37NO3S/c30-28(31)11-5-2-1-4-9-24-25(29-18-6-3-7-19-29)16-17-26(24)32-21-22-12-14-23(15-13-22)27-10-8-20-33-27/h1-2,8,10,12-15,20,24-26H,3-7,9,11,16-19,21H2,(H,30,31)/t24-,25+,26+/m1/s1
InChIKeyNPCSTNHYKHCTLO-ZNZIZOMTSA-N
XLogP6.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.68
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[(5-phenylthiophen-3-yl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoic acid
CID 70469969
(E)-7-[2-(naphthalen-2-ylmethoxy)-5-piperidin-1-ylcyclopentyl]hept-4-enoic acid
CID 13393888
(Z)-7-[(1R,2S,5S)-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 70374533
benzhydryl (Z)-7-[(1S,2R,5R)-2-[(4-phenylphenyl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoate
CID 70469584
2-[4-[[(1S,2S,3R)-3-(azepan-1-yl)-2-(5-carboxypent-2-enoxy)cyclopentyl]oxymethyl]phenyl]benzoic acid
CID 54336841
(Z)-6-[(1R,2S,5R)-2-(azepan-1-yl)-5-[[4-[2-(hydroxymethyl)phenyl]phenyl]methoxy]cyclopentyl]oxyhex-4-enoic acid
CID 14371756
7-[(1R,2R,3S,5S)-3-hydroxy-5-[[4-(4-hydroxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
CID 70377962
(E)-7-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
CID 12786406
(Z)-7-[(1R,2R,3S,5S)-5-[(4-boronophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
CID 70374496
(Z)-6-[(1R,2S,5S)-2-[3-(4-phenylphenyl)propoxy]-5-piperidin-1-ylcyclopentyl]oxyhex-4-enoic acid
CID 70393170
7-[3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 56636236
(Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 70374255

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoic acid?
The IUPAC name of 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoic acid (CID 54123135) is 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoic acid.
What is the SMILES notation for 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoic acid?
The canonical SMILES for 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoic acid is O=C(O)CCC=CCC[C@H]1[C@@H](OCc2ccc(-c3cccs3)cc2)CC[C@@H]1N1CCCCC1.
What is the InChIKey of 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoic acid?
The InChIKey is NPCSTNHYKHCTLO-ZNZIZOMTSA-N. The full InChI is InChI=1S/C28H37NO3S/c30-28(31)11-5-2-1-4-9-24-25(29-18-6-3-7-19-29)16-17-26(24)32-21-22-12-14-23(15-13-22)27-10-8-20-33-27/h1-2,8,10,12-15,20,24-26H,3-7,9,11,16-19,21H2,(H,30,31)/t24-,25+,26+/m1/s1.
What are the key properties of 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoic acid?
7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoic acid has a molecular weight of 467.68 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoic acid is sourced from PubChem (CID 54123135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).