(2S,3S)-1-cyano-N-(6-ethynylisoquinolin-3-yl)-2-methylpyrrolidine-3-carboxamide

C18H16N4O — CID 121248088

IUPAC(2S,3S)-1-cyano-N-(6-ethynylisoquinolin-3-yl)-2-methylpyrrolidine-3-carboxamide
SMILESC#Cc1ccc2cnc(NC(=O)[C@H]3CCN(C#N)[C@H]3C)cc2c1
InChIInChI=1S/C18H16N4O/c1-3-13-4-5-14-10-20-17(9-15(14)8-13)21-18(23)16-6-7-22(11-19)12(16)2/h1,4-5,8-10,12,16H,6-7H2,2H3,(H,20,21,23)/t12-,16-/m0/s1
InChIKeyVKZXJUBADCMWAN-LRDDRELGSA-N
MW304.35 g/mol
LogP2.35
Rot. Bonds2

About (2S,3S)-1-cyano-N-(6-ethynylisoquinolin-3-yl)-2-methylpyrrolidine-3-carboxamide

(2S,3S)-1-cyano-N-(6-ethynylisoquinolin-3-yl)-2-methylpyrrolidine-3-carboxamide (PubChem CID 121248088) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is (2S,3S)-1-cyano-N-(6-ethynylisoquinolin-3-yl)-2-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-cyano-N-(6-ethynylisoquinolin-3-yl)-2-methylpyrrolidine-3-carboxamide
PubChem CID121248088
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name(2S,3S)-1-cyano-N-(6-ethynylisoquinolin-3-yl)-2-methylpyrrolidine-3-carboxamide
SMILESC#Cc1ccc2cnc(NC(=O)[C@H]3CCN(C#N)[C@H]3C)cc2c1
InChIInChI=1S/C18H16N4O/c1-3-13-4-5-14-10-20-17(9-15(14)8-13)21-18(23)16-6-7-22(11-19)12(16)2/h1,4-5,8-10,12,16H,6-7H2,2H3,(H,20,21,23)/t12-,16-/m0/s1
InChIKeyVKZXJUBADCMWAN-LRDDRELGSA-N
XLogP2.35
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide
CID 118980660
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynylisoquinoline-3-carboxamide
CID 22243597
cis-(1R,2R)-2-cyano-N-[6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 140921119
N-isoquinolin-3-yl-1-(2-methylpropyl)piperidine-4-carboxamide
CID 166280089
1-acetyl-N-[6-(azet-3-yl)isoquinolin-3-yl]piperidine-4-carboxamide
CID 143569882
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 166702389
N-methyl-5-[3-[(1-methylpiperidine-4-carbonyl)amino]isoquinolin-6-yl]pyridine-3-carboxamide
CID 138586300
2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid
CID 166687833
N-(7-hydroxyisoquinolin-3-yl)cyclopropanecarboxamide
CID 67975011
N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
CID 172536875
trans-(1S,2S)-N-[6-[(2R)-2-cyanospiro[2.2]pentan-2-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
CID 172536844
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(1,3-oxazol-2-ylmethyl)piperidine-4-carboxamide
CID 166702207

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-cyano-N-(6-ethynylisoquinolin-3-yl)-2-methylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-cyano-N-(6-ethynylisoquinolin-3-yl)-2-methylpyrrolidine-3-carboxamide (CID 121248088) is (2S,3S)-1-cyano-N-(6-ethynylisoquinolin-3-yl)-2-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-cyano-N-(6-ethynylisoquinolin-3-yl)-2-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-cyano-N-(6-ethynylisoquinolin-3-yl)-2-methylpyrrolidine-3-carboxamide is C#Cc1ccc2cnc(NC(=O)[C@H]3CCN(C#N)[C@H]3C)cc2c1.
What is the InChIKey of (2S,3S)-1-cyano-N-(6-ethynylisoquinolin-3-yl)-2-methylpyrrolidine-3-carboxamide?
The InChIKey is VKZXJUBADCMWAN-LRDDRELGSA-N. The full InChI is InChI=1S/C18H16N4O/c1-3-13-4-5-14-10-20-17(9-15(14)8-13)21-18(23)16-6-7-22(11-19)12(16)2/h1,4-5,8-10,12,16H,6-7H2,2H3,(H,20,21,23)/t12-,16-/m0/s1.
What are the key properties of (2S,3S)-1-cyano-N-(6-ethynylisoquinolin-3-yl)-2-methylpyrrolidine-3-carboxamide?
(2S,3S)-1-cyano-N-(6-ethynylisoquinolin-3-yl)-2-methylpyrrolidine-3-carboxamide has a molecular weight of 304.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-cyano-N-(6-ethynylisoquinolin-3-yl)-2-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 121248088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).