1-(4-benzylpiperidin-1-yl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C28H35N3O2 — CID 50847490

IUPAC1-(4-benzylpiperidin-1-yl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(CN1CCc2ccccc2C1C(=O)N1CCCC1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H35N3O2/c32-26(29-17-12-23(13-18-29)20-22-8-2-1-3-9-22)21-31-19-14-24-10-4-5-11-25(24)27(31)28(33)30-15-6-7-16-30/h1-5,8-11,23,27H,6-7,12-21H2
InChIKeyVSKDYDQOTNVWSQ-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.69
Rot. Bonds5

About 1-(4-benzylpiperidin-1-yl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-(4-benzylpiperidin-1-yl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 50847490) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID50847490
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(CN1CCc2ccccc2C1C(=O)N1CCCC1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H35N3O2/c32-26(29-17-12-23(13-18-29)20-22-8-2-1-3-9-22)21-31-19-14-24-10-4-5-11-25(24)27(31)28(33)30-15-6-7-16-30/h1-5,8-11,23,27H,6-7,12-21H2
InChIKeyVSKDYDQOTNVWSQ-UHFFFAOYSA-N
XLogP3.69
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-benzylpiperidin-1-yl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
N-(3-ethylphenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847945
N-(4-chlorophenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847521
N-[(2-methylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847591
[1-(4-benzylpiperidine-1-carbonyl)cyclopropyl]-pyrrolidin-1-ylmethanone
CID 108971633
N-(3,5-dimethylphenyl)-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901244
N-(3,5-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901245
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
[1-(4-benzylpiperidine-1-carbonyl)cyclopropyl]-piperidin-1-ylmethanone
CID 108972015
N-[(3,4-dimethylphenyl)methyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901267
N-(4-chloro-2-fluorophenyl)-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901254
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901220

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 50847490) is 1-(4-benzylpiperidin-1-yl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(CN1CCc2ccccc2C1C(=O)N1CCCC1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is VSKDYDQOTNVWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c32-26(29-17-12-23(13-18-29)20-22-8-2-1-3-9-22)21-31-19-14-24-10-4-5-11-25(24)27(31)28(33)30-15-6-7-16-30/h1-5,8-11,23,27H,6-7,12-21H2.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-(4-benzylpiperidin-1-yl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 445.61 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 50847490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).