(Z)-7-[(1S,2S,5R)-5-[(4-aminophenyl)methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid

C24H34N2O4 — CID 70507196

IUPAC(Z)-7-[(1S,2S,5R)-5-[(4-aminophenyl)methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid
SMILESNc1ccc(CO[C@@H]2CC(=O)[C@@H](N3CCCCC3)[C@@H]2C/C=C\CCCC(=O)O)cc1
InChIInChI=1S/C24H34N2O4/c25-19-12-10-18(11-13-19)17-30-22-16-21(27)24(26-14-6-3-7-15-26)20(22)8-4-1-2-5-9-23(28)29/h1,4,10-13,20,22,24H,2-3,5-9,14-17,25H2,(H,28,29)/b4-1-/t20-,22-,24+/m1/s1
InChIKeyHKYOMIBRKLGWIW-VIOAXKIZSA-N
MW414.55 g/mol
LogP3.80
Rot. Bonds10

About (Z)-7-[(1S,2S,5R)-5-[(4-aminophenyl)methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid

(Z)-7-[(1S,2S,5R)-5-[(4-aminophenyl)methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid (PubChem CID 70507196) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,5R)-5-[(4-aminophenyl)methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2S,5R)-5-[(4-aminophenyl)methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid
PubChem CID70507196
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name(Z)-7-[(1S,2S,5R)-5-[(4-aminophenyl)methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid
SMILESNc1ccc(CO[C@@H]2CC(=O)[C@@H](N3CCCCC3)[C@@H]2C/C=C\CCCC(=O)O)cc1
InChIInChI=1S/C24H34N2O4/c25-19-12-10-18(11-13-19)17-30-22-16-21(27)24(26-14-6-3-7-15-26)20(22)8-4-1-2-5-9-23(28)29/h1,4,10-13,20,22,24H,2-3,5-9,14-17,25H2,(H,28,29)/b4-1-/t20-,22-,24+/m1/s1
InChIKeyHKYOMIBRKLGWIW-VIOAXKIZSA-N
XLogP3.80
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-7-[(1S,2S,5R)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 70514724
(Z)-7-[(1R,2R,5S)-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 70374535
7-[(1R,2R,5S)-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 54463478
(Z)-7-[(1R,2R,5S)-5-[[4-(4-chlorophenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 70513681
(E)-7-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
CID 12786406
(Z)-7-[(1S,2S,5R)-5-[(4-benzylthiophen-2-yl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 70513558
(2R,3R,4S)-3-(3-methoxyprop-2-enyl)-4-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentan-1-one
CID 54122072
7-[(1R,2R,3R,5S)-5-[(4-azidophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid
CID 54527128
(Z)-7-[(1R,2R,5S)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid
CID 12786399
(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[[4-(4-phenylphenyl)phenyl]methoxy]cyclopentyl]hept-4-enoic acid
CID 12786379
(Z)-6-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hex-5-enoic acid
CID 163892066
(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[3-(4-phenylphenyl)propoxy]cyclopentyl]hept-4-enoic acid
CID 70549533

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S,5R)-5-[(4-aminophenyl)methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2S,5R)-5-[(4-aminophenyl)methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid (CID 70507196) is (Z)-7-[(1S,2S,5R)-5-[(4-aminophenyl)methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2S,5R)-5-[(4-aminophenyl)methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2S,5R)-5-[(4-aminophenyl)methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid is Nc1ccc(CO[C@@H]2CC(=O)[C@@H](N3CCCCC3)[C@@H]2C/C=C\CCCC(=O)O)cc1.
What is the InChIKey of (Z)-7-[(1S,2S,5R)-5-[(4-aminophenyl)methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid?
The InChIKey is HKYOMIBRKLGWIW-VIOAXKIZSA-N. The full InChI is InChI=1S/C24H34N2O4/c25-19-12-10-18(11-13-19)17-30-22-16-21(27)24(26-14-6-3-7-15-26)20(22)8-4-1-2-5-9-23(28)29/h1,4,10-13,20,22,24H,2-3,5-9,14-17,25H2,(H,28,29)/b4-1-/t20-,22-,24+/m1/s1.
What are the key properties of (Z)-7-[(1S,2S,5R)-5-[(4-aminophenyl)methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid?
(Z)-7-[(1S,2S,5R)-5-[(4-aminophenyl)methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid has a molecular weight of 414.55 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2S,5R)-5-[(4-aminophenyl)methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70507196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).