(Z)-6-[(1R,2S,5S)-2-[3-(4-phenylphenyl)propoxy]-5-piperidin-1-ylcyclopentyl]oxyhex-4-enoic acid

C31H41NO4 — CID 70393170

IUPAC(Z)-6-[(1R,2S,5S)-2-[3-(4-phenylphenyl)propoxy]-5-piperidin-1-ylcyclopentyl]oxyhex-4-enoic acid
SMILESO=C(O)CC/C=C\CO[C@H]1[C@@H](OCCCc2ccc(-c3ccccc3)cc2)CC[C@@H]1N1CCCCC1
InChIInChI=1S/C31H41NO4/c33-30(34)14-6-2-9-23-36-31-28(32-21-7-3-8-22-32)19-20-29(31)35-24-10-11-25-15-17-27(18-16-25)26-12-4-1-5-13-26/h1-2,4-5,9,12-13,15-18,28-29,31H,3,6-8,10-11,14,19-24H2,(H,33,34)/b9-2-/t28-,29-,31+/m0/s1
InChIKeyYPOSGAAIRGOCRV-XNCMRRJISA-N
MW491.67 g/mol
LogP6.13
Rot. Bonds13

About (Z)-6-[(1R,2S,5S)-2-[3-(4-phenylphenyl)propoxy]-5-piperidin-1-ylcyclopentyl]oxyhex-4-enoic acid

(Z)-6-[(1R,2S,5S)-2-[3-(4-phenylphenyl)propoxy]-5-piperidin-1-ylcyclopentyl]oxyhex-4-enoic acid (PubChem CID 70393170) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is (Z)-6-[(1R,2S,5S)-2-[3-(4-phenylphenyl)propoxy]-5-piperidin-1-ylcyclopentyl]oxyhex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(1R,2S,5S)-2-[3-(4-phenylphenyl)propoxy]-5-piperidin-1-ylcyclopentyl]oxyhex-4-enoic acid
PubChem CID70393170
Molecular FormulaC31H41NO4
Molecular Weight491.67 g/mol
Exact Mass491.30
IUPAC Name(Z)-6-[(1R,2S,5S)-2-[3-(4-phenylphenyl)propoxy]-5-piperidin-1-ylcyclopentyl]oxyhex-4-enoic acid
SMILESO=C(O)CC/C=C\CO[C@H]1[C@@H](OCCCc2ccc(-c3ccccc3)cc2)CC[C@@H]1N1CCCCC1
InChIInChI=1S/C31H41NO4/c33-30(34)14-6-2-9-23-36-31-28(32-21-7-3-8-22-32)19-20-29(31)35-24-10-11-25-15-17-27(18-16-25)26-12-4-1-5-13-26/h1-2,4-5,9,12-13,15-18,28-29,31H,3,6-8,10-11,14,19-24H2,(H,33,34)/b9-2-/t28-,29-,31+/m0/s1
InChIKeyYPOSGAAIRGOCRV-XNCMRRJISA-N
XLogP6.13
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1R,2S,5S)-2-[3-(4-phenylphenyl)propoxy]-5-piperidin-1-ylcyclopentyl]oxyhex-4-enoic acid?
The IUPAC name of (Z)-6-[(1R,2S,5S)-2-[3-(4-phenylphenyl)propoxy]-5-piperidin-1-ylcyclopentyl]oxyhex-4-enoic acid (CID 70393170) is (Z)-6-[(1R,2S,5S)-2-[3-(4-phenylphenyl)propoxy]-5-piperidin-1-ylcyclopentyl]oxyhex-4-enoic acid.
What is the SMILES notation for (Z)-6-[(1R,2S,5S)-2-[3-(4-phenylphenyl)propoxy]-5-piperidin-1-ylcyclopentyl]oxyhex-4-enoic acid?
The canonical SMILES for (Z)-6-[(1R,2S,5S)-2-[3-(4-phenylphenyl)propoxy]-5-piperidin-1-ylcyclopentyl]oxyhex-4-enoic acid is O=C(O)CC/C=C\CO[C@H]1[C@@H](OCCCc2ccc(-c3ccccc3)cc2)CC[C@@H]1N1CCCCC1.
What is the InChIKey of (Z)-6-[(1R,2S,5S)-2-[3-(4-phenylphenyl)propoxy]-5-piperidin-1-ylcyclopentyl]oxyhex-4-enoic acid?
The InChIKey is YPOSGAAIRGOCRV-XNCMRRJISA-N. The full InChI is InChI=1S/C31H41NO4/c33-30(34)14-6-2-9-23-36-31-28(32-21-7-3-8-22-32)19-20-29(31)35-24-10-11-25-15-17-27(18-16-25)26-12-4-1-5-13-26/h1-2,4-5,9,12-13,15-18,28-29,31H,3,6-8,10-11,14,19-24H2,(H,33,34)/b9-2-/t28-,29-,31+/m0/s1.
What are the key properties of (Z)-6-[(1R,2S,5S)-2-[3-(4-phenylphenyl)propoxy]-5-piperidin-1-ylcyclopentyl]oxyhex-4-enoic acid?
(Z)-6-[(1R,2S,5S)-2-[3-(4-phenylphenyl)propoxy]-5-piperidin-1-ylcyclopentyl]oxyhex-4-enoic acid has a molecular weight of 491.67 g/mol, XLogP of 6.13, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(1R,2S,5S)-2-[3-(4-phenylphenyl)propoxy]-5-piperidin-1-ylcyclopentyl]oxyhex-4-enoic acid is sourced from PubChem (CID 70393170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).