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

C22H23N3O3 — CID 25008329

IUPAC2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C22H23N3O3/c26-22(27)15-28-19-5-1-3-16(11-19)13-25-10-8-18(14-25)24-21-6-2-4-17-12-23-9-7-20(17)21/h1-7,9,11-12,18,24H,8,10,13-15H2,(H,26,27)/t18-/m1/s1
InChIKeyUPWDVLSJGHGBFP-GOSISDBHSA-N
MW377.44 g/mol
LogP3.38
Rot. Bonds7

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

2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 25008329) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
PubChem CID25008329
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C22H23N3O3/c26-22(27)15-28-19-5-1-3-16(11-19)13-25-10-8-18(14-25)24-21-6-2-4-17-12-23-9-7-20(17)21/h1-7,9,11-12,18,24H,8,10,13-15H2,(H,26,27)/t18-/m1/s1
InChIKeyUPWDVLSJGHGBFP-GOSISDBHSA-N
XLogP3.38
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.38
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]acetic acid?
The IUPAC name of 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]acetic acid (CID 25008329) is 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]acetic acid is O=C(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]acetic acid?
The InChIKey is UPWDVLSJGHGBFP-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23N3O3/c26-22(27)15-28-19-5-1-3-16(11-19)13-25-10-8-18(14-25)24-21-6-2-4-17-12-23-9-7-20(17)21/h1-7,9,11-12,18,24H,8,10,13-15H2,(H,26,27)/t18-/m1/s1.
What are the key properties of 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]acetic acid?
2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 377.44 g/mol, XLogP of 3.38, 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]acetic acid is sourced from PubChem (CID 25008329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).