(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)pyrrolidine-1-carbonitrile

C15H19N3O2S — CID 158609263

IUPAC(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](CS(=O)(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C15H19N3O2S/c16-12-17-7-5-13(9-17)11-21(19,20)18-8-6-14-3-1-2-4-15(14)10-18/h1-4,13H,5-11H2/t13-/m1/s1
InChIKeyHWPXBKHADFKKFF-CYBMUJFWSA-N
MW305.40 g/mol
LogP1.18
Rot. Bonds3

About (3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)pyrrolidine-1-carbonitrile

(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)pyrrolidine-1-carbonitrile (PubChem CID 158609263) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is (3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)pyrrolidine-1-carbonitrile
PubChem CID158609263
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](CS(=O)(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C15H19N3O2S/c16-12-17-7-5-13(9-17)11-21(19,20)18-8-6-14-3-1-2-4-15(14)10-18/h1-4,13H,5-11H2/t13-/m1/s1
InChIKeyHWPXBKHADFKKFF-CYBMUJFWSA-N
XLogP1.18
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-4-amine;hydrochloride
CID 119958944
benzene;2-[[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline;sulfane
CID 170615742
2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 28704624
3-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]propanoic acid
CID 146075541
2-(pyrrolidin-3-ylmethylsulfonyl)-1,3-dihydroisoindole
CID 115049580
(3R)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-amine
CID 102977640
[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-yl]methanamine;hydrochloride
CID 119968825
6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)hexan-1-amine
CID 67015451
N-[[(3R)-1-methylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 95204803
N-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide
CID 110342802
N-cyclopropyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzenesulfonamide
CID 1429255

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)pyrrolidine-1-carbonitrile?
The IUPAC name of (3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)pyrrolidine-1-carbonitrile (CID 158609263) is (3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)pyrrolidine-1-carbonitrile?
The canonical SMILES for (3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)pyrrolidine-1-carbonitrile is N#CN1CC[C@@H](CS(=O)(=O)N2CCc3ccccc3C2)C1.
What is the InChIKey of (3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)pyrrolidine-1-carbonitrile?
The InChIKey is HWPXBKHADFKKFF-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19N3O2S/c16-12-17-7-5-13(9-17)11-21(19,20)18-8-6-14-3-1-2-4-15(14)10-18/h1-4,13H,5-11H2/t13-/m1/s1.
What are the key properties of (3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)pyrrolidine-1-carbonitrile?
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)pyrrolidine-1-carbonitrile has a molecular weight of 305.40 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)pyrrolidine-1-carbonitrile is sourced from PubChem (CID 158609263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).