7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid

C23H31NO4 — CID 58828555

IUPAC7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid
SMILESO=C(O)CCCC#CCN1C(=O)CCCCC1CCC(O)Cc1ccccc1
InChIInChI=1S/C23H31NO4/c25-21(18-19-10-4-3-5-11-19)16-15-20-12-7-8-13-22(26)24(20)17-9-2-1-6-14-23(27)28/h3-5,10-11,20-21,25H,1,6-8,12-18H2,(H,27,28)
InChIKeyICNZYWSFLQIIPQ-UHFFFAOYSA-N
MW385.50 g/mol
LogP3.40
Rot. Bonds9

About 7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid

7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid (PubChem CID 58828555) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is 7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid.

Molecular Properties

Compound Name7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid
PubChem CID58828555
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid
SMILESO=C(O)CCCC#CCN1C(=O)CCCCC1CCC(O)Cc1ccccc1
InChIInChI=1S/C23H31NO4/c25-21(18-19-10-4-3-5-11-19)16-15-20-12-7-8-13-22(26)24(20)17-9-2-1-6-14-23(27)28/h3-5,10-11,20-21,25H,1,6-8,12-18H2,(H,27,28)
InChIKeyICNZYWSFLQIIPQ-UHFFFAOYSA-N
XLogP3.40
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 58804759
3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid
CID 58804767
2-[4-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile
CID 69021316
2-[4-[2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile
CID 69021321
1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one
CID 69021166
(6R)-6-[(3S)-3-hydroxy-4-phenylbutyl]-1-[6-(5H-tetrazol-5-yl)hexyl]piperidin-2-one
CID 11395460
propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate
CID 67359668
3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid
CID 58770083
7-[(4S)-4-[(3R)-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]heptanoic acid
CID 67317839
5-(3-hydroxy-4-phenylbutyl)-1-(3-phenylpropyl)pyrrolidin-2-one
CID 141051943
7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 58804827
2-[4-[(2R)-2-[4-(4-chlorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]butylsulfanyl]acetic acid
CID 58804773

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid?
The IUPAC name of 7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid (CID 58828555) is 7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid.
What is the SMILES notation for 7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid?
The canonical SMILES for 7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid is O=C(O)CCCC#CCN1C(=O)CCCCC1CCC(O)Cc1ccccc1.
What is the InChIKey of 7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid?
The InChIKey is ICNZYWSFLQIIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4/c25-21(18-19-10-4-3-5-11-19)16-15-20-12-7-8-13-22(26)24(20)17-9-2-1-6-14-23(27)28/h3-5,10-11,20-21,25H,1,6-8,12-18H2,(H,27,28).
What are the key properties of 7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid?
7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid has a molecular weight of 385.50 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid is sourced from PubChem (CID 58828555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).