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

C23H28N2O3 — CID 142428234

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate
SMILESO=C(OCC(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
InChIKeyLUVXBZDRGFIAKS-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.03
Rot. Bonds5

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

[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate (PubChem CID 142428234) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate
PubChem CID142428234
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate
SMILESO=C(OCC(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
InChIKeyLUVXBZDRGFIAKS-UHFFFAOYSA-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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Related Compounds

(6S)-6-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-3-ethyl-1,3-oxazinan-2-one
CID 24752753
1-(1-benzylpyrrolidin-3-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90335086
tert-butyl 3-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)pyrrolidine-1-carboxylate
CID 90335140
1-(cyclohexylmethoxy)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol
CID 90335143
tert-Butyl 4-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)piperidine-1-carboxylate, AldrichCPR
CID 90335178
tert-butyl 3-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)azetidine-1-carboxylate
CID 90335195
tert-butyl 3-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)piperidine-1-carboxylate
CID 90335261
1-(1-benzylpiperidin-4-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90335283
US11365205, Example 16
CID 139526830
US11365205, Example 20
CID 139527011
US11485731, Example 4D
CID 142428209
US11485731, Example 4G
CID 142428245

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate (CID 142428234) is [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate is O=C(OCC(O)CN1CCc2ccccc2C1)N1CCC(c2ccccc2)C1.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate?
The InChIKey is LUVXBZDRGFIAKS-UHFFFAOYSA-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.
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate?
[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 [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 142428234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).