N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C15H20N2O3S — CID 94021427

IUPACN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NC[C@H]1CCS(=O)(=O)C1)N1CCc2ccccc2C1
InChIInChI=1S/C15H20N2O3S/c18-15(16-9-12-6-8-21(19,20)11-12)17-7-5-13-3-1-2-4-14(13)10-17/h1-4,12H,5-11H2,(H,16,18)/t12-/m1/s1
InChIKeySJYLVCIYEJXSJV-GFCCVEGCSA-N
MW308.40 g/mol
LogP1.19
Rot. Bonds2

About N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 94021427) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID94021427
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC NameN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NC[C@H]1CCS(=O)(=O)C1)N1CCc2ccccc2C1
InChIInChI=1S/C15H20N2O3S/c18-15(16-9-12-6-8-21(19,20)11-12)17-7-5-13-3-1-2-4-14(13)10-17/h1-4,12H,5-11H2,(H,16,18)/t12-/m1/s1
InChIKeySJYLVCIYEJXSJV-GFCCVEGCSA-N
XLogP1.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119139285
N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119115525
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 95619703
N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 119115524
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide
CID 94021405
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 94020781
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119139279
N-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119139281
N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108888580
N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 122139331
N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 119647329
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 94021427) is N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(NC[C@H]1CCS(=O)(=O)C1)N1CCc2ccccc2C1.
What is the InChIKey of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is SJYLVCIYEJXSJV-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-15(16-9-12-6-8-21(19,20)11-12)17-7-5-13-3-1-2-4-14(13)10-17/h1-4,12H,5-11H2,(H,16,18)/t12-/m1/s1.
What are the key properties of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 308.40 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 94021427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).