1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one

C21H25N3O3 — CID 109024404

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(C(=O)c2ccco2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C21H25N3O3/c25-20(24-10-7-17-4-1-2-5-18(17)16-24)8-9-22-11-13-23(14-12-22)21(26)19-6-3-15-27-19/h1-6,15H,7-14,16H2
InChIKeyGECXUIZRORMGSP-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.01
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 109024404) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID109024404
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(C(=O)c2ccco2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C21H25N3O3/c25-20(24-10-7-17-4-1-2-5-18(17)16-24)8-9-22-11-13-23(14-12-22)21(26)19-6-3-15-27-19/h1-6,15H,7-14,16H2
InChIKeyGECXUIZRORMGSP-UHFFFAOYSA-N
XLogP2.01
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109024550
1-(2,3-dihydroindol-1-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 37376175
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109030070
4-[4-(furan-2-carbonyl)piperazin-1-yl]butan-2-one
CID 82131455
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-morpholin-4-ylpropan-1-one
CID 110688426
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide
CID 35811729
3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 22029324
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 109024396
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]furan-2-carboxamide
CID 4051467
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 56816880

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one (CID 109024404) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one is O=C(CCN1CCN(C(=O)c2ccco2)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is GECXUIZRORMGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-20(24-10-7-17-4-1-2-5-18(17)16-24)8-9-22-11-13-23(14-12-22)21(26)19-6-3-15-27-19/h1-6,15H,7-14,16H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 367.45 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 109024404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).