1-(3-cyclopentyloxy-4-hydroxyphenyl)-8-[6-(1,2-dihydroimidazol-3-yl)-2-methylimino-1,3-diazocan-4-yl]octane-3,5-dione

C29H43N5O4 — CID 163174660

IUPAC1-(3-cyclopentyloxy-4-hydroxyphenyl)-8-[6-(1,2-dihydroimidazol-3-yl)-2-methylimino-1,3-diazocan-4-yl]octane-3,5-dione
SMILESC/N=C1\NCCC(N2C=CNC2)CC(CCCC(=O)CC(=O)CCc2ccc(O)c(OC3CCCC3)c2)N1
InChIInChI=1S/C29H43N5O4/c1-30-29-32-14-13-23(34-16-15-31-20-34)18-22(33-29)5-4-6-24(35)19-25(36)11-9-21-10-12-27(37)28(17-21)38-26-7-2-3-8-26/h10,12,15-17,22-23,26,31,37H,2-9,11,13-14,18-20H2,1H3,(H2,30,32,33)
InChIKeyWTSGTGPVYJCVCM-UHFFFAOYSA-N
MW525.69 g/mol
LogP3.37
Rot. Bonds12

About 1-(3-cyclopentyloxy-4-hydroxyphenyl)-8-[6-(1,2-dihydroimidazol-3-yl)-2-methylimino-1,3-diazocan-4-yl]octane-3,5-dione

1-(3-cyclopentyloxy-4-hydroxyphenyl)-8-[6-(1,2-dihydroimidazol-3-yl)-2-methylimino-1,3-diazocan-4-yl]octane-3,5-dione (PubChem CID 163174660) has the molecular formula C29H43N5O4 and a molecular weight of 525.69 g/mol. Its IUPAC name is 1-(3-cyclopentyloxy-4-hydroxyphenyl)-8-[6-(1,2-dihydroimidazol-3-yl)-2-methylimino-1,3-diazocan-4-yl]octane-3,5-dione.

Molecular Properties

Compound Name1-(3-cyclopentyloxy-4-hydroxyphenyl)-8-[6-(1,2-dihydroimidazol-3-yl)-2-methylimino-1,3-diazocan-4-yl]octane-3,5-dione
PubChem CID163174660
Molecular FormulaC29H43N5O4
Molecular Weight525.69 g/mol
Exact Mass525.33
IUPAC Name1-(3-cyclopentyloxy-4-hydroxyphenyl)-8-[6-(1,2-dihydroimidazol-3-yl)-2-methylimino-1,3-diazocan-4-yl]octane-3,5-dione
SMILESC/N=C1\NCCC(N2C=CNC2)CC(CCCC(=O)CC(=O)CCc2ccc(O)c(OC3CCCC3)c2)N1
InChIInChI=1S/C29H43N5O4/c1-30-29-32-14-13-23(34-16-15-31-20-34)18-22(33-29)5-4-6-24(35)19-25(36)11-9-21-10-12-27(37)28(17-21)38-26-7-2-3-8-26/h10,12,15-17,22-23,26,31,37H,2-9,11,13-14,18-20H2,1H3,(H2,30,32,33)
InChIKeyWTSGTGPVYJCVCM-UHFFFAOYSA-N
XLogP3.37
TPSA115.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.69
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-11-(3-cyclopentyloxy-4-hydroxyphenyl)-1-imidazol-1-yl-7,9-dioxoundecan-3-yl]-2-methylguanidine
CID 163100878
1-(3-cyclopentyloxy-4-hydroxyphenyl)-11-[3-hydroxy-2-(6-hydroxynaphthalen-2-yl)phenyl]undecane-3,5-dione
CID 162826258
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
2-cyclohexyl-1-[10-(4-hydroxy-3-methoxyphenyl)-6,8-dioxodecan-2-yl]guanidine
CID 162833650
5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-5-yl]pentane-1,3-dione
CID 162801910
6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162792137
1-[1-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-11-(4-hydroxy-3-methoxyphenyl)-7,9-dioxoundecan-3-yl]-2-methylguanidine
CID 163117731
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
CID 70011892
[(2S,4R,6S)-2-(3-cyclopentyloxy-4,5-dihydroxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate
CID 162830870
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)heptan-3-one
CID 45276919
7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-1-ene-3,5-dione
CID 91231886

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyloxy-4-hydroxyphenyl)-8-[6-(1,2-dihydroimidazol-3-yl)-2-methylimino-1,3-diazocan-4-yl]octane-3,5-dione?
The IUPAC name of 1-(3-cyclopentyloxy-4-hydroxyphenyl)-8-[6-(1,2-dihydroimidazol-3-yl)-2-methylimino-1,3-diazocan-4-yl]octane-3,5-dione (CID 163174660) is 1-(3-cyclopentyloxy-4-hydroxyphenyl)-8-[6-(1,2-dihydroimidazol-3-yl)-2-methylimino-1,3-diazocan-4-yl]octane-3,5-dione.
What is the SMILES notation for 1-(3-cyclopentyloxy-4-hydroxyphenyl)-8-[6-(1,2-dihydroimidazol-3-yl)-2-methylimino-1,3-diazocan-4-yl]octane-3,5-dione?
The canonical SMILES for 1-(3-cyclopentyloxy-4-hydroxyphenyl)-8-[6-(1,2-dihydroimidazol-3-yl)-2-methylimino-1,3-diazocan-4-yl]octane-3,5-dione is C/N=C1\NCCC(N2C=CNC2)CC(CCCC(=O)CC(=O)CCc2ccc(O)c(OC3CCCC3)c2)N1.
What is the InChIKey of 1-(3-cyclopentyloxy-4-hydroxyphenyl)-8-[6-(1,2-dihydroimidazol-3-yl)-2-methylimino-1,3-diazocan-4-yl]octane-3,5-dione?
The InChIKey is WTSGTGPVYJCVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O4/c1-30-29-32-14-13-23(34-16-15-31-20-34)18-22(33-29)5-4-6-24(35)19-25(36)11-9-21-10-12-27(37)28(17-21)38-26-7-2-3-8-26/h10,12,15-17,22-23,26,31,37H,2-9,11,13-14,18-20H2,1H3,(H2,30,32,33).
What are the key properties of 1-(3-cyclopentyloxy-4-hydroxyphenyl)-8-[6-(1,2-dihydroimidazol-3-yl)-2-methylimino-1,3-diazocan-4-yl]octane-3,5-dione?
1-(3-cyclopentyloxy-4-hydroxyphenyl)-8-[6-(1,2-dihydroimidazol-3-yl)-2-methylimino-1,3-diazocan-4-yl]octane-3,5-dione has a molecular weight of 525.69 g/mol, XLogP of 3.37, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyloxy-4-hydroxyphenyl)-8-[6-(1,2-dihydroimidazol-3-yl)-2-methylimino-1,3-diazocan-4-yl]octane-3,5-dione is sourced from PubChem (CID 163174660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).