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

C25H32N2O3 — CID 142428209

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-benzylpiperidine-1-carboxylate
SMILESO=C(OCC(O)CN1CCc2ccccc2C1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H32N2O3/c28-24(18-26-13-12-22-8-4-5-9-23(22)17-26)19-30-25(29)27-14-10-21(11-15-27)16-20-6-2-1-3-7-20/h1-9,21,24,28H,10-19H2
InChIKeyFJDPPQVOYSWSEJ-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.50
Rot. Bonds6

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

[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-benzylpiperidine-1-carboxylate (PubChem CID 142428209) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-benzylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-benzylpiperidine-1-carboxylate
PubChem CID142428209
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-benzylpiperidine-1-carboxylate
SMILESO=C(OCC(O)CN1CCc2ccccc2C1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H32N2O3/c28-24(18-26-13-12-22-8-4-5-9-23(22)17-26)19-30-25(29)27-14-10-21(11-15-27)16-20-6-2-1-3-7-20/h1-9,21,24,28H,10-19H2
InChIKeyFJDPPQVOYSWSEJ-UHFFFAOYSA-N
XLogP3.50
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-benzylpiperidine-1-carboxylate with MolForge

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Related Compounds

Solifenacin
CID 154059
(1R,3'R)-Solifenacin
CID 11155732
Agn-PC-00bqth
CID 9885319
(1R,3'S)-Solifenacin
CID 6098192
(1S,3'S)-Solifenacin
CID 11567493
(1RS)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylic acid (3R)-quinuclidin-3-yl ester
CID 44404147
1-Benzyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester
CID 11718570
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 443938
1-Cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester
CID 11595794
4-Phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester
CID 11674955
Solifenacin hydrochloride
CID 154058
(6S)-6-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-3-ethyl-1,3-oxazinan-2-one
CID 24752753

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-benzylpiperidine-1-carboxylate?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-benzylpiperidine-1-carboxylate (CID 142428209) is [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-benzylpiperidine-1-carboxylate.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-benzylpiperidine-1-carboxylate?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-benzylpiperidine-1-carboxylate is O=C(OCC(O)CN1CCc2ccccc2C1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-benzylpiperidine-1-carboxylate?
The InChIKey is FJDPPQVOYSWSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c28-24(18-26-13-12-22-8-4-5-9-23(22)17-26)19-30-25(29)27-14-10-21(11-15-27)16-20-6-2-1-3-7-20/h1-9,21,24,28H,10-19H2.
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-benzylpiperidine-1-carboxylate?
[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-benzylpiperidine-1-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 3.50, 6 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] 4-benzylpiperidine-1-carboxylate is sourced from PubChem (CID 142428209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).