2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone

C25H29N3O4S — CID 43054540

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C25H29N3O4S/c1-19-8-10-22(11-9-19)33(31,32)27-14-5-13-26(16-17-27)25(30)18-24-23-7-4-3-6-21(23)12-15-28(24)20(2)29/h3-4,6-12,15,24H,5,13-14,16-18H2,1-2H3
InChIKeyFEDLEYKYKZDMMM-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.18
Rot. Bonds4

About 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone

2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone (PubChem CID 43054540) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
PubChem CID43054540
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C25H29N3O4S/c1-19-8-10-22(11-9-19)33(31,32)27-14-5-13-26(16-17-27)25(30)18-24-23-7-4-3-6-21(23)12-15-28(24)20(2)29/h3-4,6-12,15,24H,5,13-14,16-18H2,1-2H3
InChIKeyFEDLEYKYKZDMMM-UHFFFAOYSA-N
XLogP3.18
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 45355105
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 22109935
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 45355632
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 22108895
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 51868685
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9082793
(3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide
CID 94441031
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
CID 95269578
1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251077
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 55435056
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 43059269
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 43034864

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone (CID 43054540) is 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone is CC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The InChIKey is FEDLEYKYKZDMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-19-8-10-22(11-9-19)33(31,32)27-14-5-13-26(16-17-27)25(30)18-24-23-7-4-3-6-21(23)12-15-28(24)20(2)29/h3-4,6-12,15,24H,5,13-14,16-18H2,1-2H3.
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone has a molecular weight of 467.59 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 43054540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).