7-[1-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]heptanoic acid

C26H39NO4 — CID 24767944

IUPAC7-[1-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]heptanoic acid
SMILESCCCC1(C(O)c2ccc(N3C(=O)CCCC3CCCCCCC(=O)O)cc2)CCC1
InChIInChI=1S/C26H39NO4/c1-2-17-26(18-8-19-26)25(31)20-13-15-22(16-14-20)27-21(10-7-11-23(27)28)9-5-3-4-6-12-24(29)30/h13-16,21,25,31H,2-12,17-19H2,1H3,(H,29,30)
InChIKeyXQVUKSYRUDCMFQ-UHFFFAOYSA-N
MW429.60 g/mol
LogP6.00
Rot. Bonds12

About 7-[1-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]heptanoic acid

7-[1-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]heptanoic acid (PubChem CID 24767944) has the molecular formula C26H39NO4 and a molecular weight of 429.60 g/mol. Its IUPAC name is 7-[1-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[1-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]heptanoic acid
PubChem CID24767944
Molecular FormulaC26H39NO4
Molecular Weight429.60 g/mol
Exact Mass429.29
IUPAC Name7-[1-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]heptanoic acid
SMILESCCCC1(C(O)c2ccc(N3C(=O)CCCC3CCCCCCC(=O)O)cc2)CCC1
InChIInChI=1S/C26H39NO4/c1-2-17-26(18-8-19-26)25(31)20-13-15-22(16-14-20)27-21(10-7-11-23(27)28)9-5-3-4-6-12-24(29)30/h13-16,21,25,31H,2-12,17-19H2,1H3,(H,29,30)
InChIKeyXQVUKSYRUDCMFQ-UHFFFAOYSA-N
XLogP6.00
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2S,3R)-3-hydroxy-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 11955382
5-[[4-bromo-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-yl]methoxy]pentanoic acid
CID 23650240
7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91543684
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoic acid
CID 11955179
2-[3-[1-[4-(1-hydroxypropyl)phenyl]-6-oxopiperidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid
CID 24767937
4-[[1-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]methoxy]butane-1-sulfonic acid
CID 59263228
5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 16725337
(5R)-1-[4-(1-hydroxyhexyl)phenyl]-5-(hydroxymethyl)pyrrolidin-2-one
CID 70970630
methyl 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoate
CID 11955408
5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 74109136
7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22797916
9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid
CID 90673488

Frequently Asked Questions

What is the IUPAC name of 7-[1-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]heptanoic acid?
The IUPAC name of 7-[1-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]heptanoic acid (CID 24767944) is 7-[1-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]heptanoic acid.
What is the SMILES notation for 7-[1-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]heptanoic acid?
The canonical SMILES for 7-[1-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]heptanoic acid is CCCC1(C(O)c2ccc(N3C(=O)CCCC3CCCCCCC(=O)O)cc2)CCC1.
What is the InChIKey of 7-[1-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]heptanoic acid?
The InChIKey is XQVUKSYRUDCMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO4/c1-2-17-26(18-8-19-26)25(31)20-13-15-22(16-14-20)27-21(10-7-11-23(27)28)9-5-3-4-6-12-24(29)30/h13-16,21,25,31H,2-12,17-19H2,1H3,(H,29,30).
What are the key properties of 7-[1-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]heptanoic acid?
7-[1-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]heptanoic acid has a molecular weight of 429.60 g/mol, XLogP of 6.00, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]heptanoic acid is sourced from PubChem (CID 24767944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).