2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone

C17H21N3O — CID 146530446

IUPAC2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)CNCC2)N1CC2=C(CNC2)C1
InChIInChI=1S/C17H21N3O/c21-17(20-10-15-8-19-9-16(15)11-20)6-12-1-2-13-3-4-18-7-14(13)5-12/h1-2,5,18-19H,3-4,6-11H2
InChIKeySSDCBIAPMAPTQB-UHFFFAOYSA-N
MW283.37 g/mol
LogP0.62
Rot. Bonds2

About 2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone

2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone (PubChem CID 146530446) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone.

Molecular Properties

Compound Name2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
PubChem CID146530446
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)CNCC2)N1CC2=C(CNC2)C1
InChIInChI=1S/C17H21N3O/c21-17(20-10-15-8-19-9-16(15)11-20)6-12-1-2-13-3-4-18-7-14(13)5-12/h1-2,5,18-19H,3-4,6-11H2
InChIKeySSDCBIAPMAPTQB-UHFFFAOYSA-N
XLogP0.62
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1H-isoindol-5-yl)-1-piperazin-1-ylethanone
CID 115104675
1-piperidin-1-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone
CID 115104826
1-piperazin-1-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82132544
N-ethyl-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide
CID 115104802
N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide
CID 115104820
7-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104140
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 110806562
2-(2,3-dihydro-1H-indol-6-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 115105325
2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609313
tert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
CID 142433320
3-(2,3-dihydro-1H-isoindol-5-yl)-1-piperidin-1-ylpropan-1-one
CID 115104716
1-N-methyl-1-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)propane-1,2-diamine
CID 136555636

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
The IUPAC name of 2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone (CID 146530446) is 2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone.
What is the SMILES notation for 2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
The canonical SMILES for 2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone is O=C(Cc1ccc2c(c1)CNCC2)N1CC2=C(CNC2)C1.
What is the InChIKey of 2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
The InChIKey is SSDCBIAPMAPTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c21-17(20-10-15-8-19-9-16(15)11-20)6-12-1-2-13-3-4-18-7-14(13)5-12/h1-2,5,18-19H,3-4,6-11H2.
What are the key properties of 2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone has a molecular weight of 283.37 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone is sourced from PubChem (CID 146530446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).