N-isoquinolin-5-yl-4-thiophen-2-ylpyrrolidine-3-carboxamide;dihydrochloride

C18H19Cl2N3OS — CID 162471099

IUPACN-isoquinolin-5-yl-4-thiophen-2-ylpyrrolidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1cccc2cnccc12)C1CNCC1c1cccs1
InChIInChI=1S/C18H17N3OS.2ClH/c22-18(15-11-20-10-14(15)17-5-2-8-23-17)21-16-4-1-3-12-9-19-7-6-13(12)16;;/h1-9,14-15,20H,10-11H2,(H,21,22);2*1H
InChIKeyRODHSYOWIOSMEI-UHFFFAOYSA-N
MW396.34 g/mol
LogP4.08
Rot. Bonds3

About N-isoquinolin-5-yl-4-thiophen-2-ylpyrrolidine-3-carboxamide;dihydrochloride

N-isoquinolin-5-yl-4-thiophen-2-ylpyrrolidine-3-carboxamide;dihydrochloride (PubChem CID 162471099) has the molecular formula C18H19Cl2N3OS and a molecular weight of 396.34 g/mol. Its IUPAC name is N-isoquinolin-5-yl-4-thiophen-2-ylpyrrolidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-isoquinolin-5-yl-4-thiophen-2-ylpyrrolidine-3-carboxamide;dihydrochloride
PubChem CID162471099
Molecular FormulaC18H19Cl2N3OS
Molecular Weight396.34 g/mol
Exact Mass395.06
IUPAC NameN-isoquinolin-5-yl-4-thiophen-2-ylpyrrolidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1cccc2cnccc12)C1CNCC1c1cccs1
InChIInChI=1S/C18H17N3OS.2ClH/c22-18(15-11-20-10-14(15)17-5-2-8-23-17)21-16-4-1-3-12-9-19-7-6-13(12)16;;/h1-9,14-15,20H,10-11H2,(H,21,22);2*1H
InChIKeyRODHSYOWIOSMEI-UHFFFAOYSA-N
XLogP4.08
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-N-isoquinolin-5-yl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 162470972
(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide
CID 156839400
(3R,4S)-4-(4-fluorophenyl)-N-isoquinolin-5-ylpyrrolidine-3-carboxamide
CID 156839080
(3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-thiophen-2-ylpyrrolidine-1-carboxylic acid
CID 166518448
2-amino-N-isoquinolin-5-ylcyclopropane-1-carboxamide
CID 114995606
N-isoquinolin-5-ylpiperidine-3-carboxamide
CID 43702210
S-[[(4S)-4-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] N-isoquinolin-5-ylcarbamothioate
CID 156839141
1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-isoquinolin-5-ylurea
CID 69185205
4-hydroxy-N-isoquinolin-5-ylpyrrolidine-2-carboxamide
CID 43702244
tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane
CID 159288948
[(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate
CID 158685216
[(3R,4S)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate
CID 166790453

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-5-yl-4-thiophen-2-ylpyrrolidine-3-carboxamide;dihydrochloride?
The IUPAC name of N-isoquinolin-5-yl-4-thiophen-2-ylpyrrolidine-3-carboxamide;dihydrochloride (CID 162471099) is N-isoquinolin-5-yl-4-thiophen-2-ylpyrrolidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-isoquinolin-5-yl-4-thiophen-2-ylpyrrolidine-3-carboxamide;dihydrochloride?
The canonical SMILES for N-isoquinolin-5-yl-4-thiophen-2-ylpyrrolidine-3-carboxamide;dihydrochloride is Cl.Cl.O=C(Nc1cccc2cnccc12)C1CNCC1c1cccs1.
What is the InChIKey of N-isoquinolin-5-yl-4-thiophen-2-ylpyrrolidine-3-carboxamide;dihydrochloride?
The InChIKey is RODHSYOWIOSMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS.2ClH/c22-18(15-11-20-10-14(15)17-5-2-8-23-17)21-16-4-1-3-12-9-19-7-6-13(12)16;;/h1-9,14-15,20H,10-11H2,(H,21,22);2*1H.
What are the key properties of N-isoquinolin-5-yl-4-thiophen-2-ylpyrrolidine-3-carboxamide;dihydrochloride?
N-isoquinolin-5-yl-4-thiophen-2-ylpyrrolidine-3-carboxamide;dihydrochloride has a molecular weight of 396.34 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-5-yl-4-thiophen-2-ylpyrrolidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 162471099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).