5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;hydrochloride

C25H31ClN4O2 — CID 171687828

IUPAC5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;hydrochloride
SMILESCl.O=C(CN1Cc2ccccc2NC2(CCNCC2)CC1=O)N1CCc2ccccc2C1
InChIInChI=1S/C25H30N4O2.ClH/c30-23-15-25(10-12-26-13-11-25)27-22-8-4-3-7-21(22)17-29(23)18-24(31)28-14-9-19-5-1-2-6-20(19)16-28;/h1-8,26-27H,9-18H2;1H
InChIKeyUQFKCGDHRPBZEX-UHFFFAOYSA-N
MW455.00 g/mol
LogP2.96
Rot. Bonds2

About 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;hydrochloride

5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;hydrochloride (PubChem CID 171687828) has the molecular formula C25H31ClN4O2 and a molecular weight of 455.00 g/mol. Its IUPAC name is 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;hydrochloride.

Molecular Properties

Compound Name5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;hydrochloride
PubChem CID171687828
Molecular FormulaC25H31ClN4O2
Molecular Weight455.00 g/mol
Exact Mass454.21
IUPAC Name5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;hydrochloride
SMILESCl.O=C(CN1Cc2ccccc2NC2(CCNCC2)CC1=O)N1CCc2ccccc2C1
InChIInChI=1S/C25H30N4O2.ClH/c30-23-15-25(10-12-26-13-11-25)27-22-8-4-3-7-21(22)17-29(23)18-24(31)28-14-9-19-5-1-2-6-20(19)16-28;/h1-8,26-27H,9-18H2;1H
InChIKeyUQFKCGDHRPBZEX-UHFFFAOYSA-N
XLogP2.96
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.00
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;hydrochloride with MolForge

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Related Compounds

5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;dihydrochloride
CID 171687873
5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one
CID 155982691
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 4876009
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylpyrrolidin-3-yl)amino]ethanone
CID 107424157
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-4-yloxyethanone
CID 63876701
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103728470
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 18108216
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
(5S)-5-benzyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 41253032
(5R)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 2581931
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone
CID 66494888

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;hydrochloride?
The IUPAC name of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;hydrochloride (CID 171687828) is 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;hydrochloride.
What is the SMILES notation for 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;hydrochloride?
The canonical SMILES for 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;hydrochloride is Cl.O=C(CN1Cc2ccccc2NC2(CCNCC2)CC1=O)N1CCc2ccccc2C1.
What is the InChIKey of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;hydrochloride?
The InChIKey is UQFKCGDHRPBZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2.ClH/c30-23-15-25(10-12-26-13-11-25)27-22-8-4-3-7-21(22)17-29(23)18-24(31)28-14-9-19-5-1-2-6-20(19)16-28;/h1-8,26-27H,9-18H2;1H.
What are the key properties of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;hydrochloride?
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;hydrochloride has a molecular weight of 455.00 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;hydrochloride is sourced from PubChem (CID 171687828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).