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

C27H29N3O2S — CID 22548975

IUPAC4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCc1cccc(N2CCN(C(=O)C3c4ccccc4C(=O)N(C)C3c3cccs3)CC2)c1C
InChIInChI=1S/C27H29N3O2S/c1-18-8-6-11-22(19(18)2)29-13-15-30(16-14-29)27(32)24-20-9-4-5-10-21(20)26(31)28(3)25(24)23-12-7-17-33-23/h4-12,17,24-25H,13-16H2,1-3H3
InChIKeyIJZFRLWLSWDOCW-UHFFFAOYSA-N
MW459.62 g/mol
LogP4.62
Rot. Bonds3

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

4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 22548975) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID22548975
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCc1cccc(N2CCN(C(=O)C3c4ccccc4C(=O)N(C)C3c3cccs3)CC2)c1C
InChIInChI=1S/C27H29N3O2S/c1-18-8-6-11-22(19(18)2)29-13-15-30(16-14-29)27(32)24-20-9-4-5-10-21(20)26(31)28(3)25(24)23-12-7-17-33-23/h4-12,17,24-25H,13-16H2,1-3H3
InChIKeyIJZFRLWLSWDOCW-UHFFFAOYSA-N
XLogP4.62
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22422332
2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 3566554
2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 15999006
2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22549068
(13R,13aS)-13-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 98196818
(3R,4R)-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 98224618
(3R,4S)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 92686504
(3S,4R)-4-(azepane-1-carbonyl)-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 92704586
4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22549304
N-cycloheptyl-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 3502744
4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22422331
(3S,4R)-2-(2-methylpropyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 92686577

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (CID 22548975) is 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is Cc1cccc(N2CCN(C(=O)C3c4ccccc4C(=O)N(C)C3c3cccs3)CC2)c1C.
What is the InChIKey of 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is IJZFRLWLSWDOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-18-8-6-11-22(19(18)2)29-13-15-30(16-14-29)27(32)24-20-9-4-5-10-21(20)26(31)28(3)25(24)23-12-7-17-33-23/h4-12,17,24-25H,13-16H2,1-3H3.
What are the key properties of 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 459.62 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 22548975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).