2-[3-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid

C22H22N4O5 — CID 124966436

IUPAC2-[3-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C(=O)NC[C@@]2(O)CCN(c3ccnc4ccncc34)C2)c1
InChIInChI=1S/C22H22N4O5/c27-20(28)12-31-16-3-1-2-15(10-16)21(29)25-13-22(30)6-9-26(14-22)19-5-8-24-18-4-7-23-11-17(18)19/h1-5,7-8,10-11,30H,6,9,12-14H2,(H,25,29)(H,27,28)/t22-/m0/s1
InChIKeyILWPWTHOVGVHBU-QFIPXVFZSA-N
MW422.44 g/mol
LogP1.46
Rot. Bonds7

About 2-[3-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid

2-[3-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid (PubChem CID 124966436) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-[3-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid
PubChem CID124966436
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name2-[3-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C(=O)NC[C@@]2(O)CCN(c3ccnc4ccncc34)C2)c1
InChIInChI=1S/C22H22N4O5/c27-20(28)12-31-16-3-1-2-15(10-16)21(29)25-13-22(30)6-9-26(14-22)19-5-8-24-18-4-7-23-11-17(18)19/h1-5,7-8,10-11,30H,6,9,12-14H2,(H,25,29)(H,27,28)/t22-/m0/s1
InChIKeyILWPWTHOVGVHBU-QFIPXVFZSA-N
XLogP1.46
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-aminopropoxy)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]benzamide
CID 110153883
2-[3-[[(3S)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid
CID 124982674
2-[3-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid
CID 124982673
4-(aminomethyl)-N-[[(3R)-3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]benzamide
CID 125014600
4-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methylamino]-4-oxobutanoic acid
CID 110153849
2-[4-[[3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid
CID 110153884
2-[4-[[4-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-4-yl]methyl-methylcarbamoyl]phenoxy]acetic acid
CID 110153983
4-amino-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]butanamide
CID 110153839
3-[2-(dimethylamino)ethoxy]-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
CID 132779791
3-(3-aminopropoxy)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
CID 110153924
5-[[(3S)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methylamino]-5-oxopentanoic acid
CID 125017134
3-(aminomethyl)-N-[[(3R)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
CID 124998585

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid (CID 124966436) is 2-[3-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid is O=C(O)COc1cccc(C(=O)NC[C@@]2(O)CCN(c3ccnc4ccncc34)C2)c1.
What is the InChIKey of 2-[3-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid?
The InChIKey is ILWPWTHOVGVHBU-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22N4O5/c27-20(28)12-31-16-3-1-2-15(10-16)21(29)25-13-22(30)6-9-26(14-22)19-5-8-24-18-4-7-23-11-17(18)19/h1-5,7-8,10-11,30H,6,9,12-14H2,(H,25,29)(H,27,28)/t22-/m0/s1.
What are the key properties of 2-[3-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid?
2-[3-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid has a molecular weight of 422.44 g/mol, XLogP of 1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 124966436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).