(5S)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-(2-phenylphenyl)pent-3-yn-2-ol

C24H30N2O2 — CID 97436466

IUPAC(5S)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-(2-phenylphenyl)pent-3-yn-2-ol
SMILESCC(C)(O)C#C[C@@H](c1ccccc1-c1ccccc1)N1CCN(CCO)CC1
InChIInChI=1S/C24H30N2O2/c1-24(2,28)13-12-23(26-16-14-25(15-17-26)18-19-27)22-11-7-6-10-21(22)20-8-4-3-5-9-20/h3-11,23,27-28H,14-19H2,1-2H3/t23-/m0/s1
InChIKeyCONUCAOFTWTMAW-QHCPKHFHSA-N
MW378.52 g/mol
LogP2.78
Rot. Bonds5

About (5S)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-(2-phenylphenyl)pent-3-yn-2-ol

(5S)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-(2-phenylphenyl)pent-3-yn-2-ol (PubChem CID 97436466) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (5S)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-(2-phenylphenyl)pent-3-yn-2-ol.

Molecular Properties

Compound Name(5S)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-(2-phenylphenyl)pent-3-yn-2-ol
PubChem CID97436466
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name(5S)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-(2-phenylphenyl)pent-3-yn-2-ol
SMILESCC(C)(O)C#C[C@@H](c1ccccc1-c1ccccc1)N1CCN(CCO)CC1
InChIInChI=1S/C24H30N2O2/c1-24(2,28)13-12-23(26-16-14-25(15-17-26)18-19-27)22-11-7-6-10-21(22)20-8-4-3-5-9-20/h3-11,23,27-28H,14-19H2,1-2H3/t23-/m0/s1
InChIKeyCONUCAOFTWTMAW-QHCPKHFHSA-N
XLogP2.78
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-(2-phenylphenyl)pent-3-yn-2-ol?
The IUPAC name of (5S)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-(2-phenylphenyl)pent-3-yn-2-ol (CID 97436466) is (5S)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-(2-phenylphenyl)pent-3-yn-2-ol.
What is the SMILES notation for (5S)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-(2-phenylphenyl)pent-3-yn-2-ol?
The canonical SMILES for (5S)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-(2-phenylphenyl)pent-3-yn-2-ol is CC(C)(O)C#C[C@@H](c1ccccc1-c1ccccc1)N1CCN(CCO)CC1.
What is the InChIKey of (5S)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-(2-phenylphenyl)pent-3-yn-2-ol?
The InChIKey is CONUCAOFTWTMAW-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-24(2,28)13-12-23(26-16-14-25(15-17-26)18-19-27)22-11-7-6-10-21(22)20-8-4-3-5-9-20/h3-11,23,27-28H,14-19H2,1-2H3/t23-/m0/s1.
What are the key properties of (5S)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-(2-phenylphenyl)pent-3-yn-2-ol?
(5S)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-(2-phenylphenyl)pent-3-yn-2-ol has a molecular weight of 378.52 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-(2-phenylphenyl)pent-3-yn-2-ol is sourced from PubChem (CID 97436466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).