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

C21H25N3O3 — CID 109024550

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCc2ccccc2C1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H25N3O3/c25-20(8-10-22-9-7-17-4-1-2-5-18(17)16-22)23-11-13-24(14-12-23)21(26)19-6-3-15-27-19/h1-6,15H,7-14,16H2
InChIKeyWCHRSVDUKRUVNM-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.01
Rot. Bonds4

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

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 109024550) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID109024550
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCc2ccccc2C1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H25N3O3/c25-20(8-10-22-9-7-17-4-1-2-5-18(17)16-22)23-11-13-24(14-12-23)21(26)19-6-3-15-27-19/h1-6,15H,7-14,16H2
InChIKeyWCHRSVDUKRUVNM-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 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109024404
3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109030070
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 109017206
1-(2,3-dihydroindol-1-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 37376175
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-morpholin-4-ylpropan-1-one
CID 109015672
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperazine-1-carbaldehyde
CID 109017784
N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166228
N-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-3-oxopropyl]furan-2-carboxamide
CID 38552373
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 109024540
4-[4-(furan-2-carbonyl)piperazin-1-yl]butan-2-one
CID 82131455
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]furan-2-carboxamide
CID 39614119
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796632

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one (CID 109024550) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one is O=C(CCN1CCc2ccccc2C1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is WCHRSVDUKRUVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-20(8-10-22-9-7-17-4-1-2-5-18(17)16-22)23-11-13-24(14-12-23)21(26)19-6-3-15-27-19/h1-6,15H,7-14,16H2.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[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 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 109024550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).