cyclobutyl-[4-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)sulfonyl]piperazin-1-yl]methanone

C21H29N3O6S — CID 125428620

IUPACcyclobutyl-[4-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)sulfonyl]piperazin-1-yl]methanone
SMILESCOc1c2c(c(S(=O)(=O)N3CCN(C(=O)C4CCC4)CC3)c3c1OCO3)CCN(C)C2
InChIInChI=1S/C21H29N3O6S/c1-22-7-6-15-16(12-22)17(28-2)18-19(30-13-29-18)20(15)31(26,27)24-10-8-23(9-11-24)21(25)14-4-3-5-14/h14H,3-13H2,1-2H3
InChIKeyRAZSKFXDIOLZGJ-UHFFFAOYSA-N
MW451.55 g/mol
LogP1.04
Rot. Bonds4

About cyclobutyl-[4-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)sulfonyl]piperazin-1-yl]methanone

cyclobutyl-[4-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)sulfonyl]piperazin-1-yl]methanone (PubChem CID 125428620) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is cyclobutyl-[4-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)sulfonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)sulfonyl]piperazin-1-yl]methanone
PubChem CID125428620
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC Namecyclobutyl-[4-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)sulfonyl]piperazin-1-yl]methanone
SMILESCOc1c2c(c(S(=O)(=O)N3CCN(C(=O)C4CCC4)CC3)c3c1OCO3)CCN(C)C2
InChIInChI=1S/C21H29N3O6S/c1-22-7-6-15-16(12-22)17(28-2)18-19(30-13-29-18)20(15)31(26,27)24-10-8-23(9-11-24)21(25)14-4-3-5-14/h14H,3-13H2,1-2H3
InChIKeyRAZSKFXDIOLZGJ-UHFFFAOYSA-N
XLogP1.04
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze cyclobutyl-[4-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)sulfonyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

4-methoxy-6-methyl-N-[[(2S)-oxolan-2-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide
CID 51974855
4-methoxy-6-methyl-9-(trifluoromethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 119054043
6,7-dimethoxy-3-(4-methoxy-6-methyl-9-piperidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4,5-dihydro-3H-2-benzofuran-1-one
CID 90728444
[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 110347021
cyclobutyl-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110818749
cyclopentyl-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 110818032
cyclobutyl-[4-(4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110799397
cyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110797136
cyclobutyl-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 110818774
[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-cyclobutylmethanone
CID 110818768
[1-(2,6-dichlorophenyl)sulfonylpiperidin-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769479
cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110799404

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)sulfonyl]piperazin-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)sulfonyl]piperazin-1-yl]methanone (CID 125428620) is cyclobutyl-[4-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)sulfonyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)sulfonyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)sulfonyl]piperazin-1-yl]methanone is COc1c2c(c(S(=O)(=O)N3CCN(C(=O)C4CCC4)CC3)c3c1OCO3)CCN(C)C2.
What is the InChIKey of cyclobutyl-[4-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)sulfonyl]piperazin-1-yl]methanone?
The InChIKey is RAZSKFXDIOLZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-22-7-6-15-16(12-22)17(28-2)18-19(30-13-29-18)20(15)31(26,27)24-10-8-23(9-11-24)21(25)14-4-3-5-14/h14H,3-13H2,1-2H3.
What are the key properties of cyclobutyl-[4-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)sulfonyl]piperazin-1-yl]methanone?
cyclobutyl-[4-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)sulfonyl]piperazin-1-yl]methanone has a molecular weight of 451.55 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)sulfonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 125428620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).