3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanamide

C23H28N4O2 — CID 108948179

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanamide
SMILESCN1CCN(c2ccc(NC(=O)CC(=O)N3CCc4ccccc4C3)cc2)CC1
InChIInChI=1S/C23H28N4O2/c1-25-12-14-26(15-13-25)21-8-6-20(7-9-21)24-22(28)16-23(29)27-11-10-18-4-2-3-5-19(18)17-27/h2-9H,10-17H2,1H3,(H,24,28)
InChIKeyBYNQWTDFDXMUBW-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.35
Rot. Bonds4

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanamide

3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanamide (PubChem CID 108948179) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanamide
PubChem CID108948179
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanamide
SMILESCN1CCN(c2ccc(NC(=O)CC(=O)N3CCc4ccccc4C3)cc2)CC1
InChIInChI=1S/C23H28N4O2/c1-25-12-14-26(15-13-25)21-8-6-20(7-9-21)24-22(28)16-23(29)27-11-10-18-4-2-3-5-19(18)17-27/h2-9H,10-17H2,1H3,(H,24,28)
InChIKeyBYNQWTDFDXMUBW-UHFFFAOYSA-N
XLogP2.35
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341
N-(3-acetamidophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108948166
2-hydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 83768240
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide
CID 108948151
N'-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide
CID 108954773
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpiperazine-1-carboxamide
CID 108989553
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide
CID 108951390
N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108948145
N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-2-phenylacetamide
CID 110601100
N-(3,4-dimethylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949408
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110409810

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanamide (CID 108948179) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanamide is CN1CCN(c2ccc(NC(=O)CC(=O)N3CCc4ccccc4C3)cc2)CC1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanamide?
The InChIKey is BYNQWTDFDXMUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-25-12-14-26(15-13-25)21-8-6-20(7-9-21)24-22(28)16-23(29)27-11-10-18-4-2-3-5-19(18)17-27/h2-9H,10-17H2,1H3,(H,24,28).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanamide?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanamide has a molecular weight of 392.50 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 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)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanamide is sourced from PubChem (CID 108948179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).