4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one

C31H32N4O2 — CID 143579153

IUPAC4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc(C)c(N2CCN(C(=O)C3c4ccccc4C(=O)N(C)C3c3c[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C31H32N4O2/c1-20-12-13-21(2)27(18-20)34-14-16-35(17-15-34)31(37)28-23-9-4-5-10-24(23)30(36)33(3)29(28)25-19-32-26-11-7-6-8-22(25)26/h4-13,18-19,28-29,32H,14-17H2,1-3H3
InChIKeyHRESCEKXJJRRQQ-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.04
Rot. Bonds3

About 4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one

4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 143579153) has the molecular formula C31H32N4O2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID143579153
Molecular FormulaC31H32N4O2
Molecular Weight492.62 g/mol
Exact Mass492.25
IUPAC Name4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc(C)c(N2CCN(C(=O)C3c4ccccc4C(=O)N(C)C3c3c[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C31H32N4O2/c1-20-12-13-21(2)27(18-20)34-14-16-35(17-15-34)31(37)28-23-9-4-5-10-24(23)30(36)33(3)29(28)25-19-32-26-11-7-6-8-22(25)26/h4-13,18-19,28-29,32H,14-17H2,1-3H3
InChIKeyHRESCEKXJJRRQQ-UHFFFAOYSA-N
XLogP5.04
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

N-(2-bromo-4-methylphenyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 71168950
3-(1H-indol-3-yl)-2-methyl-N-(2-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15999642
N-cyclopentyl-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 5095801
13-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15995777
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 143579167
3-(1H-indol-3-yl)-2-(2-methoxyethyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 71168897
(3S,4R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 92656289
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22548975
N-(2,3-dimethylcyclohexyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 156601398
3-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1H-pyrrol-3-yl]-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 143579176
3-(1H-indol-3-yl)-2-[2-(4-methylpiperidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 71168875
ethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
CID 97264449

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one (CID 143579153) is 4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one is Cc1ccc(C)c(N2CCN(C(=O)C3c4ccccc4C(=O)N(C)C3c3c[nH]c4ccccc34)CC2)c1.
What is the InChIKey of 4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is HRESCEKXJJRRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O2/c1-20-12-13-21(2)27(18-20)34-14-16-35(17-15-34)31(37)28-23-9-4-5-10-24(23)30(36)33(3)29(28)25-19-32-26-11-7-6-8-22(25)26/h4-13,18-19,28-29,32H,14-17H2,1-3H3.
What are the key properties of 4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one?
4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 492.62 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 143579153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).