(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one

C30H34N4O3 — CID 44568075

IUPAC(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCCC2)O1)n1cc(C#Cc2ccc(Oc3ccccc3)cc2)nn1
InChIInChI=1S/C30H34N4O3/c1-22(20-28-16-17-29(37-28)23(2)30(35)33-18-6-7-19-33)34-21-25(31-32-34)13-10-24-11-14-27(15-12-24)36-26-8-4-3-5-9-26/h3-5,8-9,11-12,14-15,21-23,28-29H,6-7,16-20H2,1-2H3/t22-,23-,28+,29-/m1/s1
InChIKeyCJADLUWZLOTGNG-CKBJTTGDSA-N
MW498.63 g/mol
LogP5.23
Rot. Bonds7

About (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one

(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 44568075) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID44568075
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCCC2)O1)n1cc(C#Cc2ccc(Oc3ccccc3)cc2)nn1
InChIInChI=1S/C30H34N4O3/c1-22(20-28-16-17-29(37-28)23(2)30(35)33-18-6-7-19-33)34-21-25(31-32-34)13-10-24-11-14-27(15-12-24)36-26-8-4-3-5-9-26/h3-5,8-9,11-12,14-15,21-23,28-29H,6-7,16-20H2,1-2H3/t22-,23-,28+,29-/m1/s1
InChIKeyCJADLUWZLOTGNG-CKBJTTGDSA-N
XLogP5.23
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 44568075) is (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one is C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCCC2)O1)n1cc(C#Cc2ccc(Oc3ccccc3)cc2)nn1.
What is the InChIKey of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is CJADLUWZLOTGNG-CKBJTTGDSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-22(20-28-16-17-29(37-28)23(2)30(35)33-18-6-7-19-33)34-21-25(31-32-34)13-10-24-11-14-27(15-12-24)36-26-8-4-3-5-9-26/h3-5,8-9,11-12,14-15,21-23,28-29H,6-7,16-20H2,1-2H3/t22-,23-,28+,29-/m1/s1.
What are the key properties of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 498.63 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 44568075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).