1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-prop-2-ynylpyrrole-2,5-diol

C22H29N3O3 — CID 91348674

IUPAC1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-prop-2-ynylpyrrole-2,5-diol
SMILESC#CCc1c(C)c(O)n(CCCN2CCN(c3ccccc3OC)CC2)c1O
InChIInChI=1S/C22H29N3O3/c1-4-8-18-17(2)21(26)25(22(18)27)12-7-11-23-13-15-24(16-14-23)19-9-5-6-10-20(19)28-3/h1,5-6,9-10,26-27H,7-8,11-16H2,2-3H3
InChIKeyFQCXBJKQWOOOIT-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.60
Rot. Bonds7

About 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-prop-2-ynylpyrrole-2,5-diol

1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-prop-2-ynylpyrrole-2,5-diol (PubChem CID 91348674) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-prop-2-ynylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-prop-2-ynylpyrrole-2,5-diol
PubChem CID91348674
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-prop-2-ynylpyrrole-2,5-diol
SMILESC#CCc1c(C)c(O)n(CCCN2CCN(c3ccccc3OC)CC2)c1O
InChIInChI=1S/C22H29N3O3/c1-4-8-18-17(2)21(26)25(22(18)27)12-7-11-23-13-15-24(16-14-23)19-9-5-6-10-20(19)28-3/h1,5-6,9-10,26-27H,7-8,11-16H2,2-3H3
InChIKeyFQCXBJKQWOOOIT-UHFFFAOYSA-N
XLogP2.60
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-4-pent-4-ynylpiperazine
CID 112548439
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4-[4-(2-methoxyphenyl)piperazin-1-yl]butanenitrile
CID 586071
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol;dihydrochloride
CID 71671571
1-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 91082184
1-benzyl-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethylpyrimidine-2,4-dione
CID 67596550
1-amino-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-2-ol
CID 64819623
1-(2-methoxyphenyl)-4-[4-(2-methylimidazol-1-yl)butyl]piperazine
CID 172860872
1-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine
CID 127033889
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11575967
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclopentanecarboxamide
CID 10451105
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 47520269

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-prop-2-ynylpyrrole-2,5-diol?
The IUPAC name of 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-prop-2-ynylpyrrole-2,5-diol (CID 91348674) is 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-prop-2-ynylpyrrole-2,5-diol.
What is the SMILES notation for 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-prop-2-ynylpyrrole-2,5-diol?
The canonical SMILES for 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-prop-2-ynylpyrrole-2,5-diol is C#CCc1c(C)c(O)n(CCCN2CCN(c3ccccc3OC)CC2)c1O.
What is the InChIKey of 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-prop-2-ynylpyrrole-2,5-diol?
The InChIKey is FQCXBJKQWOOOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-4-8-18-17(2)21(26)25(22(18)27)12-7-11-23-13-15-24(16-14-23)19-9-5-6-10-20(19)28-3/h1,5-6,9-10,26-27H,7-8,11-16H2,2-3H3.
What are the key properties of 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-prop-2-ynylpyrrole-2,5-diol?
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-prop-2-ynylpyrrole-2,5-diol has a molecular weight of 383.49 g/mol, XLogP of 2.60, 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-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-prop-2-ynylpyrrole-2,5-diol is sourced from PubChem (CID 91348674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).