(4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide

C31H30N4O5S — CID 67560198

IUPAC(4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](Oc2nc(-c3ccc(C#N)cc3)cc3ccccc23)CN1)C(=O)CS(=O)(=O)C1CC1
InChIInChI=1S/C31H30N4O5S/c1-2-22-15-31(22,28(36)18-41(38,39)24-11-12-24)35-29(37)27-14-23(17-33-27)40-30-25-6-4-3-5-21(25)13-26(34-30)20-9-7-19(16-32)8-10-20/h2-10,13,22-24,27,33H,1,11-12,14-15,17-18H2,(H,35,37)/t22-,23-,27?,31-/m1/s1
InChIKeyVFHRTIUCJSRAFK-DAJABYRESA-N
MW570.67 g/mol
LogP3.09
Rot. Bonds10

About (4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide

(4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide (PubChem CID 67560198) has the molecular formula C31H30N4O5S and a molecular weight of 570.67 g/mol. Its IUPAC name is (4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
PubChem CID67560198
Molecular FormulaC31H30N4O5S
Molecular Weight570.67 g/mol
Exact Mass570.19
IUPAC Name(4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](Oc2nc(-c3ccc(C#N)cc3)cc3ccccc23)CN1)C(=O)CS(=O)(=O)C1CC1
InChIInChI=1S/C31H30N4O5S/c1-2-22-15-31(22,28(36)18-41(38,39)24-11-12-24)35-29(37)27-14-23(17-33-27)40-30-25-6-4-3-5-21(25)13-26(34-30)20-9-7-19(16-32)8-10-20/h2-10,13,22-24,27,33H,1,11-12,14-15,17-18H2,(H,35,37)/t22-,23-,27?,31-/m1/s1
InChIKeyVFHRTIUCJSRAFK-DAJABYRESA-N
XLogP3.09
TPSA138.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58593867
trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-4-isoquinolin-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 58798762
(4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59991069
(2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59990395
N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide
CID 140565383
(2S,4R)-N-[(1R,2R)-2-ethenyl-1-(1-ethoxyethenyl)cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 70318122
1-[[(2S,4R)-4-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 67296892
tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-ethoxy-1-oxobutan-2-yl]carbamate
CID 58683462
9-[N-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid
CID 67541809
9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid
CID 59493621
[(3R,5S)-5-[[(1R,2S)-1-cyclopropylsulfonylcarbonyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
CID 86631791
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-pyridin-4-ylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58736847

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide?
The IUPAC name of (4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide (CID 67560198) is (4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](Oc2nc(-c3ccc(C#N)cc3)cc3ccccc23)CN1)C(=O)CS(=O)(=O)C1CC1.
What is the InChIKey of (4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide?
The InChIKey is VFHRTIUCJSRAFK-DAJABYRESA-N. The full InChI is InChI=1S/C31H30N4O5S/c1-2-22-15-31(22,28(36)18-41(38,39)24-11-12-24)35-29(37)27-14-23(17-33-27)40-30-25-6-4-3-5-21(25)13-26(34-30)20-9-7-19(16-32)8-10-20/h2-10,13,22-24,27,33H,1,11-12,14-15,17-18H2,(H,35,37)/t22-,23-,27?,31-/m1/s1.
What are the key properties of (4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide?
(4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide has a molecular weight of 570.67 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-(4-cyanophenyl)isoquinolin-1-yl]oxy-N-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67560198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).