1-[(3R)-3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline

C23H25N3O2 — CID 58547790

IUPAC1-[(3R)-3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline
SMILESc1cnc(O[C@@H]2CCN(c3nccc4ccccc34)C2)c(C2CCOCC2)c1
InChIInChI=1S/C23H25N3O2/c1-2-5-20-17(4-1)7-12-24-22(20)26-13-8-19(16-26)28-23-21(6-3-11-25-23)18-9-14-27-15-10-18/h1-7,11-12,18-19H,8-10,13-16H2/t19-/m1/s1
InChIKeyZOHPJLHAXGUWBE-LJQANCHMSA-N
MW375.47 g/mol
LogP4.18
Rot. Bonds4

About 1-[(3R)-3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline

1-[(3R)-3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline (PubChem CID 58547790) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-[(3R)-3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline.

Molecular Properties

Compound Name1-[(3R)-3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline
PubChem CID58547790
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name1-[(3R)-3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline
SMILESc1cnc(O[C@@H]2CCN(c3nccc4ccccc34)C2)c(C2CCOCC2)c1
InChIInChI=1S/C23H25N3O2/c1-2-5-20-17(4-1)7-12-24-22(20)26-13-8-19(16-26)28-23-21(6-3-11-25-23)18-9-14-27-15-10-18/h1-7,11-12,18-19H,8-10,13-16H2/t19-/m1/s1
InChIKeyZOHPJLHAXGUWBE-LJQANCHMSA-N
XLogP4.18
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline?
The IUPAC name of 1-[(3R)-3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline (CID 58547790) is 1-[(3R)-3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline.
What is the SMILES notation for 1-[(3R)-3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline?
The canonical SMILES for 1-[(3R)-3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline is c1cnc(O[C@@H]2CCN(c3nccc4ccccc34)C2)c(C2CCOCC2)c1.
What is the InChIKey of 1-[(3R)-3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline?
The InChIKey is ZOHPJLHAXGUWBE-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-2-5-20-17(4-1)7-12-24-22(20)26-13-8-19(16-26)28-23-21(6-3-11-25-23)18-9-14-27-15-10-18/h1-7,11-12,18-19H,8-10,13-16H2/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline?
1-[(3R)-3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline has a molecular weight of 375.47 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]isoquinoline is sourced from PubChem (CID 58547790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).