(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide

C20H19N3O — CID 156839400

IUPAC(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc2cnccc12)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C20H19N3O/c24-20(18-13-22-12-17(18)14-5-2-1-3-6-14)23-19-8-4-7-15-11-21-10-9-16(15)19/h1-11,17-18,22H,12-13H2,(H,23,24)/t17-,18+/m0/s1
InChIKeyZOBVRIJMLAZJID-ZWKOTPCHSA-N
MW317.39 g/mol
LogP3.18
Rot. Bonds3

About (3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide

(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide (PubChem CID 156839400) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is (3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide
PubChem CID156839400
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc2cnccc12)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C20H19N3O/c24-20(18-13-22-12-17(18)14-5-2-1-3-6-14)23-19-8-4-7-15-11-21-10-9-16(15)19/h1-11,17-18,22H,12-13H2,(H,23,24)/t17-,18+/m0/s1
InChIKeyZOBVRIJMLAZJID-ZWKOTPCHSA-N
XLogP3.18
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-4-(4-fluorophenyl)-N-isoquinolin-5-ylpyrrolidine-3-carboxamide
CID 156839080
tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane
CID 159288948
[(3R,4S)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate
CID 166790453
[(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate
CID 158685216
N-isoquinolin-5-yl-4-thiophen-2-ylpyrrolidine-3-carboxamide;dihydrochloride
CID 162471099
(3R,4R)-N-isoquinolin-5-yl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 162470972
(3R,4R)-4-phenyl-N-quinolin-8-ylpyrrolidine-3-carboxamide
CID 175826709
(3R)-N-(1-chloroisoquinolin-5-yl)-4-phenylpyrrolidine-3-carboxamide
CID 166803737
(3R,4S)-N-isoquinolin-5-yl-N-methyl-4-phenylpyrrolidine-3-carboxamide
CID 156839388
(3S,4R)-N-(7-methylnaphthalen-1-yl)-4-phenylpyrrolidine-3-carboxamide
CID 158761407
2-amino-N-isoquinolin-5-ylcyclopropane-1-carboxamide
CID 114995606
(3S,4R)-3-(4-fluorophenyl)-4-(isoquinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 166790482

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide (CID 156839400) is (3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide is O=C(Nc1cccc2cnccc12)[C@@H]1CNC[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is ZOBVRIJMLAZJID-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H19N3O/c24-20(18-13-22-12-17(18)14-5-2-1-3-6-14)23-19-8-4-7-15-11-21-10-9-16(15)19/h1-11,17-18,22H,12-13H2,(H,23,24)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide?
(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 317.39 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 156839400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).