(2R)-1-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-3-[4-[(2S)-3-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol

C32H42N2O4 — CID 6550525

IUPAC(2R)-1-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-3-[4-[(2S)-3-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
SMILESO[C@H](COc1ccc([C@H]2C=CCC2)cc1)CN1CCN(C[C@@H](O)COc2ccc([C@H]3C=CCC3)cc2)CC1
InChIInChI=1S/C32H42N2O4/c35-29(23-37-31-13-9-27(10-14-31)25-5-1-2-6-25)21-33-17-19-34(20-18-33)22-30(36)24-38-32-15-11-28(12-16-32)26-7-3-4-8-26/h1,3,5,7,9-16,25-26,29-30,35-36H,2,4,6,8,17-24H2/t25-,26-,29-,30+/m0/s1
InChIKeyMIYQPXBEPVFSNI-RPQLRNILSA-N
MW518.70 g/mol
LogP4.35
Rot. Bonds12

About (2R)-1-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-3-[4-[(2S)-3-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol

(2R)-1-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-3-[4-[(2S)-3-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol (PubChem CID 6550525) has the molecular formula C32H42N2O4 and a molecular weight of 518.70 g/mol. Its IUPAC name is (2R)-1-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-3-[4-[(2S)-3-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-3-[4-[(2S)-3-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
PubChem CID6550525
Molecular FormulaC32H42N2O4
Molecular Weight518.70 g/mol
Exact Mass518.31
IUPAC Name(2R)-1-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-3-[4-[(2S)-3-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
SMILESO[C@H](COc1ccc([C@H]2C=CCC2)cc1)CN1CCN(C[C@@H](O)COc2ccc([C@H]3C=CCC3)cc2)CC1
InChIInChI=1S/C32H42N2O4/c35-29(23-37-31-13-9-27(10-14-31)25-5-1-2-6-25)21-33-17-19-34(20-18-33)22-30(36)24-38-32-15-11-28(12-16-32)26-7-3-4-8-26/h1,3,5,7,9-16,25-26,29-30,35-36H,2,4,6,8,17-24H2/t25-,26-,29-,30+/m0/s1
InChIKeyMIYQPXBEPVFSNI-RPQLRNILSA-N
XLogP4.35
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.70
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-1-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-3-[4-[(2S)-3-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-3-[4-[(2S)-3-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51621551
(2S)-1-[4-[(1S)-cyclopent-2-en-1-yl]phenoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7371477
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-[4-[(2R)-3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7155116
1-(4-cyclohexylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride
CID 46863733
1-(4-cyclohexylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 44787153
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 51623853
(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482
1-(4-chlorophenoxy)-3-(4-cyclopentylpiperazin-1-yl)propan-2-ol
CID 110887687
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
(2R)-1-(4-cyclohexylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 7109324
1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 18593236

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-3-[4-[(2S)-3-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-3-[4-[(2S)-3-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol (CID 6550525) is (2R)-1-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-3-[4-[(2S)-3-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-3-[4-[(2S)-3-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-3-[4-[(2S)-3-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol is O[C@H](COc1ccc([C@H]2C=CCC2)cc1)CN1CCN(C[C@@H](O)COc2ccc([C@H]3C=CCC3)cc2)CC1.
What is the InChIKey of (2R)-1-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-3-[4-[(2S)-3-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The InChIKey is MIYQPXBEPVFSNI-RPQLRNILSA-N. The full InChI is InChI=1S/C32H42N2O4/c35-29(23-37-31-13-9-27(10-14-31)25-5-1-2-6-25)21-33-17-19-34(20-18-33)22-30(36)24-38-32-15-11-28(12-16-32)26-7-3-4-8-26/h1,3,5,7,9-16,25-26,29-30,35-36H,2,4,6,8,17-24H2/t25-,26-,29-,30+/m0/s1.
What are the key properties of (2R)-1-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-3-[4-[(2S)-3-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
(2R)-1-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-3-[4-[(2S)-3-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol has a molecular weight of 518.70 g/mol, XLogP of 4.35, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-3-[4-[(2S)-3-[4-[(1R)-cyclopent-2-en-1-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 6550525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).