2,2-dimethyl-1-[7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C19H29N3O3S — CID 70722162

IUPAC2,2-dimethyl-1-[7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)CN(C(=O)C(C)(C)C)CC3)CC1
InChIInChI=1S/C19H29N3O3S/c1-19(2,3)18(23)21-8-7-15-5-6-17(13-16(15)14-21)26(24,25)22-11-9-20(4)10-12-22/h5-6,13H,7-12,14H2,1-4H3
InChIKeyFXYSTUIVXOKQKC-UHFFFAOYSA-N
MW379.53 g/mol
LogP1.55
Rot. Bonds2

About 2,2-dimethyl-1-[7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

2,2-dimethyl-1-[7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 70722162) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is 2,2-dimethyl-1-[7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID70722162
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name2,2-dimethyl-1-[7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)CN(C(=O)C(C)(C)C)CC3)CC1
InChIInChI=1S/C19H29N3O3S/c1-19(2,3)18(23)21-8-7-15-5-6-17(13-16(15)14-21)26(24,25)22-11-9-20(4)10-12-22/h5-6,13H,7-12,14H2,1-4H3
InChIKeyFXYSTUIVXOKQKC-UHFFFAOYSA-N
XLogP1.55
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 110644483
2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 3397959
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600
N,N-dimethyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110644460
1-[7-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 5186172
1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidine-4-carboxamide
CID 6733360
1-[7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 3828436
2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110644452
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
1-[7-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 3295046
cyclopentyl-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110644472
2-(2,2-dimethylpropanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70761395

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 70722162) is 2,2-dimethyl-1-[7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is CN1CCN(S(=O)(=O)c2ccc3c(c2)CN(C(=O)C(C)(C)C)CC3)CC1.
What is the InChIKey of 2,2-dimethyl-1-[7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is FXYSTUIVXOKQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-19(2,3)18(23)21-8-7-15-5-6-17(13-16(15)14-21)26(24,25)22-11-9-20(4)10-12-22/h5-6,13H,7-12,14H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-[7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
2,2-dimethyl-1-[7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 379.53 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 70722162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).