1-[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one

C21H33N3O3S — CID 70720310

IUPAC1-[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCc2ccc(S(=O)(=O)N3CCC(N(C)C)C3)cc2C1
InChIInChI=1S/C21H33N3O3S/c1-4-5-6-7-21(25)23-12-10-17-8-9-20(14-18(17)15-23)28(26,27)24-13-11-19(16-24)22(2)3/h8-9,14,19H,4-7,10-13,15-16H2,1-3H3
InChIKeyJQHHWVDBFJQJRV-UHFFFAOYSA-N
MW407.58 g/mol
LogP2.48
Rot. Bonds7

About 1-[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one

1-[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one (PubChem CID 70720310) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one.

Molecular Properties

Compound Name1-[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one
PubChem CID70720310
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name1-[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCc2ccc(S(=O)(=O)N3CCC(N(C)C)C3)cc2C1
InChIInChI=1S/C21H33N3O3S/c1-4-5-6-7-21(25)23-12-10-17-8-9-20(14-18(17)15-23)28(26,27)24-13-11-19(16-24)22(2)3/h8-9,14,19H,4-7,10-13,15-16H2,1-3H3
InChIKeyJQHHWVDBFJQJRV-UHFFFAOYSA-N
XLogP2.48
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazin-2-ylmethanone
CID 70761163
N,N-dimethyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110644460
3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 110644483
2-propanoyl-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride
CID 82022988
2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 63164658
1-[7-(1-hydroxypentyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 82175706
1-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 63222011
2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110644452
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78780039
cyclopentyl-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110644472
2-(cyclopropanecarbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644359
N-butyl-N-(2-hydroxyethyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 78855666

Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one?
The IUPAC name of 1-[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one (CID 70720310) is 1-[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one.
What is the SMILES notation for 1-[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one?
The canonical SMILES for 1-[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one is CCCCCC(=O)N1CCc2ccc(S(=O)(=O)N3CCC(N(C)C)C3)cc2C1.
What is the InChIKey of 1-[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one?
The InChIKey is JQHHWVDBFJQJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-4-5-6-7-21(25)23-12-10-17-8-9-20(14-18(17)15-23)28(26,27)24-13-11-19(16-24)22(2)3/h8-9,14,19H,4-7,10-13,15-16H2,1-3H3.
What are the key properties of 1-[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one?
1-[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one has a molecular weight of 407.58 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one is sourced from PubChem (CID 70720310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).