[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate

C23H28N2O3 — CID 142428311

IUPAC[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate
SMILESO=C(OC[C@@H](O)CN1CCc2ccccc2C1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C23H28N2O3/c26-22(16-24-12-10-19-8-4-5-9-20(19)14-24)17-28-23(27)25-13-11-21(15-25)18-6-2-1-3-7-18/h1-9,21-22,26H,10-17H2/t21?,22-/m0/s1
InChIKeyLUVXBZDRGFIAKS-KEKNWZKVSA-N
MW380.49 g/mol
LogP3.03
Rot. Bonds5

About [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate

[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate (PubChem CID 142428311) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate
PubChem CID142428311
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate
SMILESO=C(OC[C@@H](O)CN1CCc2ccccc2C1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C23H28N2O3/c26-22(16-24-12-10-19-8-4-5-9-20(19)14-24)17-28-23(27)25-13-11-21(15-25)18-6-2-1-3-7-18/h1-9,21-22,26H,10-17H2/t21?,22-/m0/s1
InChIKeyLUVXBZDRGFIAKS-KEKNWZKVSA-N
XLogP3.03
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate?
The IUPAC name of [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate (CID 142428311) is [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate is O=C(OC[C@@H](O)CN1CCc2ccccc2C1)N1CCC(c2ccccc2)C1.
What is the InChIKey of [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate?
The InChIKey is LUVXBZDRGFIAKS-KEKNWZKVSA-N. The full InChI is InChI=1S/C23H28N2O3/c26-22(16-24-12-10-19-8-4-5-9-20(19)14-24)17-28-23(27)25-13-11-21(15-25)18-6-2-1-3-7-18/h1-9,21-22,26H,10-17H2/t21?,22-/m0/s1.
What are the key properties of [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate?
[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 142428311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).