[(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate

C20H19N3O2 — CID 158685216

IUPAC[(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate
SMILESO=C(Nc1cccc2cnccc12)O[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C20H19N3O2/c24-20(23-18-8-4-7-15-11-21-10-9-16(15)18)25-19-13-22-12-17(19)14-5-2-1-3-6-14/h1-11,17,19,22H,12-13H2,(H,23,24)/t17-,19+/m0/s1
InChIKeyCZNBITCFRLGLFQ-PKOBYXMFSA-N
MW333.39 g/mol
LogP3.54
Rot. Bonds3

About [(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate

[(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate (PubChem CID 158685216) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is [(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate.

Molecular Properties

Compound Name[(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate
PubChem CID158685216
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name[(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate
SMILESO=C(Nc1cccc2cnccc12)O[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C20H19N3O2/c24-20(23-18-8-4-7-15-11-21-10-9-16(15)18)25-19-13-22-12-17(19)14-5-2-1-3-6-14/h1-11,17,19,22H,12-13H2,(H,23,24)/t17-,19+/m0/s1
InChIKeyCZNBITCFRLGLFQ-PKOBYXMFSA-N
XLogP3.54
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate?
The IUPAC name of [(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate (CID 158685216) is [(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate.
What is the SMILES notation for [(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate?
The canonical SMILES for [(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate is O=C(Nc1cccc2cnccc12)O[C@@H]1CNC[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate?
The InChIKey is CZNBITCFRLGLFQ-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H19N3O2/c24-20(23-18-8-4-7-15-11-21-10-9-16(15)18)25-19-13-22-12-17(19)14-5-2-1-3-6-14/h1-11,17,19,22H,12-13H2,(H,23,24)/t17-,19+/m0/s1.
What are the key properties of [(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate?
[(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate has a molecular weight of 333.39 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate is sourced from PubChem (CID 158685216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).