(3S,4R)-1-(isoquinolin-5-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol

C20H21N3O — CID 162635956

IUPAC(3S,4R)-1-(isoquinolin-5-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2cccc3cnccc23)C[C@H]1Cc1ccncc1
InChIInChI=1S/C20H21N3O/c24-20-14-23(13-18(20)10-15-4-7-21-8-5-15)12-17-3-1-2-16-11-22-9-6-19(16)17/h1-9,11,18,20,24H,10,12-14H2/t18-,20-/m1/s1
InChIKeyFHZASBILHJXDBY-UYAOXDASSA-N
MW319.41 g/mol
LogP2.67
Rot. Bonds4

About (3S,4R)-1-(isoquinolin-5-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-(isoquinolin-5-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol (PubChem CID 162635956) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is (3S,4R)-1-(isoquinolin-5-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-(isoquinolin-5-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
PubChem CID162635956
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name(3S,4R)-1-(isoquinolin-5-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2cccc3cnccc23)C[C@H]1Cc1ccncc1
InChIInChI=1S/C20H21N3O/c24-20-14-23(13-18(20)10-15-4-7-21-8-5-15)12-17-3-1-2-16-11-22-9-6-19(16)17/h1-9,11,18,20,24H,10,12-14H2/t18-,20-/m1/s1
InChIKeyFHZASBILHJXDBY-UYAOXDASSA-N
XLogP2.67
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(isoquinolin-5-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-(isoquinolin-5-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol (CID 162635956) is (3S,4R)-1-(isoquinolin-5-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-(isoquinolin-5-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-(isoquinolin-5-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol is O[C@@H]1CN(Cc2cccc3cnccc23)C[C@H]1Cc1ccncc1.
What is the InChIKey of (3S,4R)-1-(isoquinolin-5-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The InChIKey is FHZASBILHJXDBY-UYAOXDASSA-N. The full InChI is InChI=1S/C20H21N3O/c24-20-14-23(13-18(20)10-15-4-7-21-8-5-15)12-17-3-1-2-16-11-22-9-6-19(16)17/h1-9,11,18,20,24H,10,12-14H2/t18-,20-/m1/s1.
What are the key properties of (3S,4R)-1-(isoquinolin-5-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-(isoquinolin-5-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol has a molecular weight of 319.41 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(isoquinolin-5-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 162635956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).