2-[3-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid

C22H22N4O5 — CID 124982673

IUPAC2-[3-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C(=O)NC[C@]2(O)CCN(c3ccnc4cccnc34)C2)c1
InChIInChI=1S/C22H22N4O5/c27-19(28)12-31-16-4-1-3-15(11-16)21(29)25-13-22(30)7-10-26(14-22)18-6-9-23-17-5-2-8-24-20(17)18/h1-6,8-9,11,30H,7,10,12-14H2,(H,25,29)(H,27,28)/t22-/m1/s1
InChIKeyMYTCZQJJHDIHKD-JOCHJYFZSA-N
MW422.44 g/mol
LogP1.46
Rot. Bonds7

About 2-[3-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid

2-[3-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid (PubChem CID 124982673) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-[3-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid
PubChem CID124982673
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name2-[3-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C(=O)NC[C@]2(O)CCN(c3ccnc4cccnc34)C2)c1
InChIInChI=1S/C22H22N4O5/c27-19(28)12-31-16-4-1-3-15(11-16)21(29)25-13-22(30)7-10-26(14-22)18-6-9-23-17-5-2-8-24-20(17)18/h1-6,8-9,11,30H,7,10,12-14H2,(H,25,29)(H,27,28)/t22-/m1/s1
InChIKeyMYTCZQJJHDIHKD-JOCHJYFZSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid (CID 124982673) is 2-[3-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid is O=C(O)COc1cccc(C(=O)NC[C@]2(O)CCN(c3ccnc4cccnc34)C2)c1.
What is the InChIKey of 2-[3-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid?
The InChIKey is MYTCZQJJHDIHKD-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H22N4O5/c27-19(28)12-31-16-4-1-3-15(11-16)21(29)25-13-22(30)7-10-26(14-22)18-6-9-23-17-5-2-8-24-20(17)18/h1-6,8-9,11,30H,7,10,12-14H2,(H,25,29)(H,27,28)/t22-/m1/s1.
What are the key properties of 2-[3-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid?
2-[3-[[(3R)-3-hydroxy-1-(1,5-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-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylcarbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 124982673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).