4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

C30H33N3O3S — CID 22549304

IUPAC4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)C3c4ccccc4C(=O)N(CC(C)C)C3c3cccs3)CC2)cc1
InChIInChI=1S/C30H33N3O3S/c1-20(2)19-33-28(26-9-6-18-37-26)27(24-7-4-5-8-25(24)29(33)35)30(36)32-16-14-31(15-17-32)23-12-10-22(11-13-23)21(3)34/h4-13,18,20,27-28H,14-17,19H2,1-3H3
InChIKeyZYWGSJHOLFFYAT-UHFFFAOYSA-N
MW515.68 g/mol
LogP5.24
Rot. Bonds6

About 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 22549304) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID22549304
Molecular FormulaC30H33N3O3S
Molecular Weight515.68 g/mol
Exact Mass515.22
IUPAC Name4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)C3c4ccccc4C(=O)N(CC(C)C)C3c3cccs3)CC2)cc1
InChIInChI=1S/C30H33N3O3S/c1-20(2)19-33-28(26-9-6-18-37-26)27(24-7-4-5-8-25(24)29(33)35)30(36)32-16-14-31(15-17-32)23-12-10-22(11-13-23)21(3)34/h4-13,18,20,27-28H,14-17,19H2,1-3H3
InChIKeyZYWGSJHOLFFYAT-UHFFFAOYSA-N
XLogP5.24
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (CID 22549304) is 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is CC(=O)c1ccc(N2CCN(C(=O)C3c4ccccc4C(=O)N(CC(C)C)C3c3cccs3)CC2)cc1.
What is the InChIKey of 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is ZYWGSJHOLFFYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3S/c1-20(2)19-33-28(26-9-6-18-37-26)27(24-7-4-5-8-25(24)29(33)35)30(36)32-16-14-31(15-17-32)23-12-10-22(11-13-23)21(3)34/h4-13,18,20,27-28H,14-17,19H2,1-3H3.
What are the key properties of 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 515.68 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 22549304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).