N-(3-phenylpyrrolidin-1-yl)sulfanylisoquinolin-5-amine

C19H19N3S — CID 156839112

IUPACN-(3-phenylpyrrolidin-1-yl)sulfanylisoquinolin-5-amine
SMILESc1ccc(C2CCN(SNc3cccc4cnccc34)C2)cc1
InChIInChI=1S/C19H19N3S/c1-2-5-15(6-3-1)17-10-12-22(14-17)23-21-19-8-4-7-16-13-20-11-9-18(16)19/h1-9,11,13,17,21H,10,12,14H2
InChIKeyWHVXTYSYDSDSLD-UHFFFAOYSA-N
MW321.45 g/mol
LogP4.70
Rot. Bonds4

About N-(3-phenylpyrrolidin-1-yl)sulfanylisoquinolin-5-amine

N-(3-phenylpyrrolidin-1-yl)sulfanylisoquinolin-5-amine (PubChem CID 156839112) has the molecular formula C19H19N3S and a molecular weight of 321.45 g/mol. Its IUPAC name is N-(3-phenylpyrrolidin-1-yl)sulfanylisoquinolin-5-amine.

Molecular Properties

Compound NameN-(3-phenylpyrrolidin-1-yl)sulfanylisoquinolin-5-amine
PubChem CID156839112
Molecular FormulaC19H19N3S
Molecular Weight321.45 g/mol
Exact Mass321.13
IUPAC NameN-(3-phenylpyrrolidin-1-yl)sulfanylisoquinolin-5-amine
SMILESc1ccc(C2CCN(SNc3cccc4cnccc34)C2)cc1
InChIInChI=1S/C19H19N3S/c1-2-5-15(6-3-1)17-10-12-22(14-17)23-21-19-8-4-7-16-13-20-11-9-18(16)19/h1-9,11,13,17,21H,10,12,14H2
InChIKeyWHVXTYSYDSDSLD-UHFFFAOYSA-N
XLogP4.70
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-isoquinolin-5-yl-3-phenylpyrrolidine-1-sulfonamide
CID 156839506
N-(isoquinolin-5-ylmethyl)-N-methyl-2-(3-phenylpyrrolidin-1-yl)acetamide
CID 91773741
N-(1-methylpiperidin-4-yl)isoquinolin-5-amine
CID 43681291
N-[(3R)-pyrrolidin-3-yl]isoquinolin-5-amine
CID 44594455
N-(thian-4-yl)isoquinolin-5-amine
CID 43681409
N-methylisoquinolin-5-amine;hydrochloride
CID 135905265
N-[1-(1-methylpiperidin-3-yl)ethyl]isoquinolin-5-amine
CID 43681268
(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide
CID 156839400
N-(1,2,3,4-tetrahydronaphthalen-2-yl)isoquinolin-5-amine
CID 43780496
N-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 11722582
N-[1-(3-methylbutyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 71425512
3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97191115

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylpyrrolidin-1-yl)sulfanylisoquinolin-5-amine?
The IUPAC name of N-(3-phenylpyrrolidin-1-yl)sulfanylisoquinolin-5-amine (CID 156839112) is N-(3-phenylpyrrolidin-1-yl)sulfanylisoquinolin-5-amine.
What is the SMILES notation for N-(3-phenylpyrrolidin-1-yl)sulfanylisoquinolin-5-amine?
The canonical SMILES for N-(3-phenylpyrrolidin-1-yl)sulfanylisoquinolin-5-amine is c1ccc(C2CCN(SNc3cccc4cnccc34)C2)cc1.
What is the InChIKey of N-(3-phenylpyrrolidin-1-yl)sulfanylisoquinolin-5-amine?
The InChIKey is WHVXTYSYDSDSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3S/c1-2-5-15(6-3-1)17-10-12-22(14-17)23-21-19-8-4-7-16-13-20-11-9-18(16)19/h1-9,11,13,17,21H,10,12,14H2.
What are the key properties of N-(3-phenylpyrrolidin-1-yl)sulfanylisoquinolin-5-amine?
N-(3-phenylpyrrolidin-1-yl)sulfanylisoquinolin-5-amine has a molecular weight of 321.45 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylpyrrolidin-1-yl)sulfanylisoquinolin-5-amine is sourced from PubChem (CID 156839112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).