1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol

C24H34FN3O3 — CID 90924333

IUPAC1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol
SMILESCc1c(C)c(O)n(CCCN2CCN(c3cc(F)ccc3OC3CCCC3)CC2)c1O
InChIInChI=1S/C24H34FN3O3/c1-17-18(2)24(30)28(23(17)29)11-5-10-26-12-14-27(15-13-26)21-16-19(25)8-9-22(21)31-20-6-3-4-7-20/h8-9,16,20,29-30H,3-7,10-15H2,1-2H3
InChIKeyIKJQVJCZDISTOK-UHFFFAOYSA-N
MW431.55 g/mol
LogP4.19
Rot. Bonds7

About 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol

1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol (PubChem CID 90924333) has the molecular formula C24H34FN3O3 and a molecular weight of 431.55 g/mol. Its IUPAC name is 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol
PubChem CID90924333
Molecular FormulaC24H34FN3O3
Molecular Weight431.55 g/mol
Exact Mass431.26
IUPAC Name1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol
SMILESCc1c(C)c(O)n(CCCN2CCN(c3cc(F)ccc3OC3CCCC3)CC2)c1O
InChIInChI=1S/C24H34FN3O3/c1-17-18(2)24(30)28(23(17)29)11-5-10-26-12-14-27(15-13-26)21-16-19(25)8-9-22(21)31-20-6-3-4-7-20/h8-9,16,20,29-30H,3-7,10-15H2,1-2H3
InChIKeyIKJQVJCZDISTOK-UHFFFAOYSA-N
XLogP4.19
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 91082184
1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 91322392
1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)propan-2-one
CID 91251750
but-2-enedioic acid;2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 69408070
2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol
CID 91398766
5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 91028383
[2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-6-fluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] dihydrogen phosphate
CID 15985660
2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11684301
[2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
CID 91091640
1-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-dione;hydrochloride
CID 69440985
1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol
CID 91490823
[6-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
CID 90687960

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol?
The IUPAC name of 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol (CID 90924333) is 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol.
What is the SMILES notation for 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol?
The canonical SMILES for 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol is Cc1c(C)c(O)n(CCCN2CCN(c3cc(F)ccc3OC3CCCC3)CC2)c1O.
What is the InChIKey of 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol?
The InChIKey is IKJQVJCZDISTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN3O3/c1-17-18(2)24(30)28(23(17)29)11-5-10-26-12-14-27(15-13-26)21-16-19(25)8-9-22(21)31-20-6-3-4-7-20/h8-9,16,20,29-30H,3-7,10-15H2,1-2H3.
What are the key properties of 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol?
1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol has a molecular weight of 431.55 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol is sourced from PubChem (CID 90924333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).