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

C22H24N4O2 — CID 25008325

IUPAC2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide
SMILESNC(=O)COc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C22H24N4O2/c23-22(27)15-28-19-5-1-3-16(11-19)13-26-10-8-18(14-26)25-21-6-2-4-17-12-24-9-7-20(17)21/h1-7,9,11-12,18,25H,8,10,13-15H2,(H2,23,27)/t18-/m1/s1
InChIKeyXJBMIEOOJSNFLV-GOSISDBHSA-N
MW376.46 g/mol
LogP2.79
Rot. Bonds7

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

2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide (PubChem CID 25008325) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide
PubChem CID25008325
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide
SMILESNC(=O)COc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C22H24N4O2/c23-22(27)15-28-19-5-1-3-16(11-19)13-26-10-8-18(14-26)25-21-6-2-4-17-12-24-9-7-20(17)21/h1-7,9,11-12,18,25H,8,10,13-15H2,(H2,23,27)/t18-/m1/s1
InChIKeyXJBMIEOOJSNFLV-GOSISDBHSA-N
XLogP2.79
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.79
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]acetamide?
The IUPAC name of 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide (CID 25008325) is 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide is NC(=O)COc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1.
What is the InChIKey of 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide?
The InChIKey is XJBMIEOOJSNFLV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24N4O2/c23-22(27)15-28-19-5-1-3-16(11-19)13-26-10-8-18(14-26)25-21-6-2-4-17-12-24-9-7-20(17)21/h1-7,9,11-12,18,25H,8,10,13-15H2,(H2,23,27)/t18-/m1/s1.
What are the key properties of 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide?
2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]acetamide has a molecular weight of 376.46 g/mol, XLogP of 2.79, 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]acetamide is sourced from PubChem (CID 25008325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).