(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one

C26H29N3O3 — CID 92709137

IUPAC(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one
SMILESCOc1ccc([C@@H](CC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)n2cccc2)cc1
InChIInChI=1S/C26H29N3O3/c1-20(30)21-5-9-23(10-6-21)27-15-17-29(18-16-27)26(31)19-25(28-13-3-4-14-28)22-7-11-24(32-2)12-8-22/h3-14,25H,15-19H2,1-2H3/t25-/m1/s1
InChIKeyOHBMUJCIGOIJLG-RUZDIDTESA-N
MW431.54 g/mol
LogP4.03
Rot. Bonds7

About (3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one

(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one (PubChem CID 92709137) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is (3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one.

Molecular Properties

Compound Name(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one
PubChem CID92709137
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one
SMILESCOc1ccc([C@@H](CC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)n2cccc2)cc1
InChIInChI=1S/C26H29N3O3/c1-20(30)21-5-9-23(10-6-21)27-15-17-29(18-16-27)26(31)19-25(28-13-3-4-14-28)22-7-11-24(32-2)12-8-22/h3-14,25H,15-19H2,1-2H3/t25-/m1/s1
InChIKeyOHBMUJCIGOIJLG-RUZDIDTESA-N
XLogP4.03
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-pyrrol-1-ylpropan-1-one
CID 92709117
1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one
CID 46342867
(3S)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one
CID 92709461
(3R)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)-3-pyrrol-1-ylpropan-1-one
CID 92709296
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one
CID 46343081
1-[4-(4-acetylphenyl)piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-2-ylpropan-1-one
CID 46342504
(3R)-N-(4-acetylphenyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide
CID 92709083
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 6985939
5-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-5-oxopentanoic acid
CID 71489057
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 55919041
N-[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide
CID 55919317
(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one
CID 92709157

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one?
The IUPAC name of (3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one (CID 92709137) is (3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one.
What is the SMILES notation for (3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one?
The canonical SMILES for (3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one is COc1ccc([C@@H](CC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)n2cccc2)cc1.
What is the InChIKey of (3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one?
The InChIKey is OHBMUJCIGOIJLG-RUZDIDTESA-N. The full InChI is InChI=1S/C26H29N3O3/c1-20(30)21-5-9-23(10-6-21)27-15-17-29(18-16-27)26(31)19-25(28-13-3-4-14-28)22-7-11-24(32-2)12-8-22/h3-14,25H,15-19H2,1-2H3/t25-/m1/s1.
What are the key properties of (3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one?
(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one has a molecular weight of 431.54 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one is sourced from PubChem (CID 92709137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).