2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]-N-methylacetamide

C22H26N4O4 — CID 78801304

IUPAC2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCN(C(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)CC1
InChIInChI=1S/C22H26N4O4/c1-23-20(27)15-24-8-10-25(11-9-24)21(28)18-13-16-5-2-3-6-17(16)14-26(18)22(29)19-7-4-12-30-19/h2-7,12,18H,8-11,13-15H2,1H3,(H,23,27)
InChIKeyYORWCXUYVICLPI-UHFFFAOYSA-N
MW410.47 g/mol
LogP0.74
Rot. Bonds4

About 2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]-N-methylacetamide

2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]-N-methylacetamide (PubChem CID 78801304) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]-N-methylacetamide
PubChem CID78801304
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCN(C(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)CC1
InChIInChI=1S/C22H26N4O4/c1-23-20(27)15-24-8-10-25(11-9-24)21(28)18-13-16-5-2-3-6-17(16)14-26(18)22(29)19-7-4-12-30-19/h2-7,12,18H,8-11,13-15H2,1H3,(H,23,27)
InChIKeyYORWCXUYVICLPI-UHFFFAOYSA-N
XLogP0.74
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]-N-methylacetamide with MolForge

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Related Compounds

2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55372568
N-(4-fluorophenyl)-2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]acetamide
CID 43021164
(4-benzylpiperazin-1-yl)-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 43008282
azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 51708187
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 4875781
[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2476767
[(3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2476769
2-(furan-2-carbonyl)-N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 110878103
2-(furan-2-carbonyl)-N-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 111433428
2-(furan-2-carbonyl)-N-(4-morpholin-4-ylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55742369
2-(furan-2-carbonyl)-N-(2-piperazin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119447879
(3S)-2-(furan-2-carbonyl)-N-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30769303

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]-N-methylacetamide (CID 78801304) is 2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]-N-methylacetamide is CNC(=O)CN1CCN(C(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)CC1.
What is the InChIKey of 2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]-N-methylacetamide?
The InChIKey is YORWCXUYVICLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-23-20(27)15-24-8-10-25(11-9-24)21(28)18-13-16-5-2-3-6-17(16)14-26(18)22(29)19-7-4-12-30-19/h2-7,12,18H,8-11,13-15H2,1H3,(H,23,27).
What are the key properties of 2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]-N-methylacetamide?
2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]-N-methylacetamide has a molecular weight of 410.47 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 78801304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).