2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol

C22H25N3O2 — CID 44537934

IUPAC2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol
SMILESOCCOc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C22H25N3O2/c26-11-12-27-20-5-1-3-17(13-20)15-25-10-8-19(16-25)24-22-6-2-4-18-14-23-9-7-21(18)22/h1-7,9,13-14,19,24,26H,8,10-12,15-16H2/t19-/m1/s1
InChIKeyHRCKLYFDWWYCLS-LJQANCHMSA-N
MW363.46 g/mol
LogP3.29
Rot. Bonds7

About 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol

2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol (PubChem CID 44537934) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol
PubChem CID44537934
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol
SMILESOCCOc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C22H25N3O2/c26-11-12-27-20-5-1-3-17(13-20)15-25-10-8-19(16-25)24-22-6-2-4-18-14-23-9-7-21(18)22/h1-7,9,13-14,19,24,26H,8,10-12,15-16H2/t19-/m1/s1
InChIKeyHRCKLYFDWWYCLS-LJQANCHMSA-N
XLogP3.29
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol?
The IUPAC name of 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol (CID 44537934) is 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol is OCCOc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1.
What is the InChIKey of 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol?
The InChIKey is HRCKLYFDWWYCLS-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O2/c26-11-12-27-20-5-1-3-17(13-20)15-25-10-8-19(16-25)24-22-6-2-4-18-14-23-9-7-21(18)22/h1-7,9,13-14,19,24,26H,8,10-12,15-16H2/t19-/m1/s1.
What are the key properties of 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol?
2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol has a molecular weight of 363.46 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 44537934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).