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

C21H21N3O — CID 156839388

IUPAC(3R,4S)-N-isoquinolin-5-yl-N-methyl-4-phenylpyrrolidine-3-carboxamide
SMILESCN(C(=O)[C@H]1CNC[C@@H]1c1ccccc1)c1cccc2cnccc12
InChIInChI=1S/C21H21N3O/c1-24(20-9-5-8-16-12-22-11-10-17(16)20)21(25)19-14-23-13-18(19)15-6-3-2-4-7-15/h2-12,18-19,23H,13-14H2,1H3/t18-,19+/m1/s1
InChIKeyBLNQRWUYUILPLO-MOPGFXCFSA-N
MW331.42 g/mol
LogP3.20
Rot. Bonds3

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

(3R,4S)-N-isoquinolin-5-yl-N-methyl-4-phenylpyrrolidine-3-carboxamide (PubChem CID 156839388) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is (3R,4S)-N-isoquinolin-5-yl-N-methyl-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-isoquinolin-5-yl-N-methyl-4-phenylpyrrolidine-3-carboxamide
PubChem CID156839388
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name(3R,4S)-N-isoquinolin-5-yl-N-methyl-4-phenylpyrrolidine-3-carboxamide
SMILESCN(C(=O)[C@H]1CNC[C@@H]1c1ccccc1)c1cccc2cnccc12
InChIInChI=1S/C21H21N3O/c1-24(20-9-5-8-16-12-22-11-10-17(16)20)21(25)19-14-23-13-18(19)15-6-3-2-4-7-15/h2-12,18-19,23H,13-14H2,1H3/t18-,19+/m1/s1
InChIKeyBLNQRWUYUILPLO-MOPGFXCFSA-N
XLogP3.20
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-isoquinolin-5-yl-N-methyl-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-isoquinolin-5-yl-N-methyl-4-phenylpyrrolidine-3-carboxamide (CID 156839388) is (3R,4S)-N-isoquinolin-5-yl-N-methyl-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-isoquinolin-5-yl-N-methyl-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-isoquinolin-5-yl-N-methyl-4-phenylpyrrolidine-3-carboxamide is CN(C(=O)[C@H]1CNC[C@@H]1c1ccccc1)c1cccc2cnccc12.
What is the InChIKey of (3R,4S)-N-isoquinolin-5-yl-N-methyl-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is BLNQRWUYUILPLO-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H21N3O/c1-24(20-9-5-8-16-12-22-11-10-17(16)20)21(25)19-14-23-13-18(19)15-6-3-2-4-7-15/h2-12,18-19,23H,13-14H2,1H3/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-N-isoquinolin-5-yl-N-methyl-4-phenylpyrrolidine-3-carboxamide?
(3R,4S)-N-isoquinolin-5-yl-N-methyl-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-isoquinolin-5-yl-N-methyl-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 156839388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).