[6-(piperidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate

C16H21N2O3S- — CID 175314753

IUPAC[6-(piperidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate
SMILESO=C(c1ccc2c(c1)CCN(CS(=O)[O-])C2)C1CCCNC1
InChIInChI=1S/C16H22N2O3S/c19-16(14-2-1-6-17-9-14)13-3-4-15-10-18(11-22(20)21)7-5-12(15)8-13/h3-4,8,14,17H,1-2,5-7,9-11H2,(H,20,21)/p-1
InChIKeyGCGPYGMYHPXELC-UHFFFAOYSA-M
MW321.42 g/mol
LogP1.06
Rot. Bonds4

About [6-(piperidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate

[6-(piperidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate (PubChem CID 175314753) has the molecular formula C16H21N2O3S- and a molecular weight of 321.42 g/mol. Its IUPAC name is [6-(piperidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate.

Molecular Properties

Compound Name[6-(piperidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate
PubChem CID175314753
Molecular FormulaC16H21N2O3S-
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC Name[6-(piperidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate
SMILESO=C(c1ccc2c(c1)CCN(CS(=O)[O-])C2)C1CCCNC1
InChIInChI=1S/C16H22N2O3S/c19-16(14-2-1-6-17-9-14)13-3-4-15-10-18(11-22(20)21)7-5-12(15)8-13/h3-4,8,14,17H,1-2,5-7,9-11H2,(H,20,21)/p-1
InChIKeyGCGPYGMYHPXELC-UHFFFAOYSA-M
XLogP1.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(piperidine-3-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 64813460
1-(piperidine-3-carbonyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 61157417
(3-bromo-4-fluorophenyl)-piperidin-3-ylmethanone
CID 79736726
(4-chloro-3-methylphenyl)-piperidin-3-ylmethanone
CID 82341467
furan-3-yl(piperidin-3-yl)methanone
CID 116548121
1-(azepan-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethanone
CID 115007029
6-bromo-2-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 120850519
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrrolidine-3-carboxamide
CID 119850140
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-piperidin-3-ylbenzamide
CID 72846881
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-3-yl)methanone
CID 116568338
(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone
CID 59069214
(3-ethoxyphenyl)-piperidin-3-ylmethanone
CID 116548107

Frequently Asked Questions

What is the IUPAC name of [6-(piperidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate?
The IUPAC name of [6-(piperidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate (CID 175314753) is [6-(piperidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate.
What is the SMILES notation for [6-(piperidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate?
The canonical SMILES for [6-(piperidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate is O=C(c1ccc2c(c1)CCN(CS(=O)[O-])C2)C1CCCNC1.
What is the InChIKey of [6-(piperidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate?
The InChIKey is GCGPYGMYHPXELC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22N2O3S/c19-16(14-2-1-6-17-9-14)13-3-4-15-10-18(11-22(20)21)7-5-12(15)8-13/h3-4,8,14,17H,1-2,5-7,9-11H2,(H,20,21)/p-1.
What are the key properties of [6-(piperidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate?
[6-(piperidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate has a molecular weight of 321.42 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(piperidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate is sourced from PubChem (CID 175314753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).