4-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperidine-1-carboxamide

C25H33N3O2 — CID 142428268

IUPAC4-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperidine-1-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H33N3O2/c29-24(19-27-13-12-22-8-4-5-9-23(22)18-27)17-26-25(30)28-14-10-21(11-15-28)16-20-6-2-1-3-7-20/h1-9,21,24,29H,10-19H2,(H,26,30)
InChIKeyGDYAUHZXGJNGGX-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.07
Rot. Bonds6

About 4-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperidine-1-carboxamide

4-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperidine-1-carboxamide (PubChem CID 142428268) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 4-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperidine-1-carboxamide
PubChem CID142428268
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name4-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperidine-1-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H33N3O2/c29-24(19-27-13-12-22-8-4-5-9-23(22)18-27)17-26-25(30)28-14-10-21(11-15-28)16-20-6-2-1-3-7-20/h1-9,21,24,29H,10-19H2,(H,26,30)
InChIKeyGDYAUHZXGJNGGX-UHFFFAOYSA-N
XLogP3.07
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperidine-1-carboxamide with MolForge

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Related Compounds

1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone
CID 59396356
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxybutyl]amino]ethanone
CID 59396624
1-(methylamino)-3-(5-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 155516447
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 25119161
2-[[(2R)-2-hydroxypropyl]amino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 25119164
1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396449
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxypropyl]amino]ethanone
CID 59396609
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenylacetamide
CID 90328755
US11485731, Example 1BU
CID 142428207
4-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one
CID 76684725
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenylpiperidin-2-one
CID 90250372
1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-phenylpiperidin-2-one
CID 90307294

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperidine-1-carboxamide?
The IUPAC name of 4-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperidine-1-carboxamide (CID 142428268) is 4-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperidine-1-carboxamide?
The canonical SMILES for 4-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperidine-1-carboxamide is O=C(NCC(O)CN1CCc2ccccc2C1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperidine-1-carboxamide?
The InChIKey is GDYAUHZXGJNGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c29-24(19-27-13-12-22-8-4-5-9-23(22)18-27)17-26-25(30)28-14-10-21(11-15-28)16-20-6-2-1-3-7-20/h1-9,21,24,29H,10-19H2,(H,26,30).
What are the key properties of 4-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperidine-1-carboxamide?
4-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperidine-1-carboxamide has a molecular weight of 407.56 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperidine-1-carboxamide is sourced from PubChem (CID 142428268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).