2-[2-(2-amino-3-cyano-6-ethoxycarbonyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)phenoxy]acetic acid

C20H20N4O5 — CID 171388136

IUPAC2-[2-(2-amino-3-cyano-6-ethoxycarbonyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)phenoxy]acetic acid
SMILESCCOC(=O)N1CCc2nc(N)c(C#N)c(-c3ccccc3OCC(=O)O)c2C1
InChIInChI=1S/C20H20N4O5/c1-2-28-20(27)24-8-7-15-14(10-24)18(13(9-21)19(22)23-15)12-5-3-4-6-16(12)29-11-17(25)26/h3-6H,2,7-8,10-11H2,1H3,(H2,22,23)(H,25,26)
InChIKeyZEOHGKYOSOTYBM-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.18
Rot. Bonds5

About 2-[2-(2-amino-3-cyano-6-ethoxycarbonyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)phenoxy]acetic acid

2-[2-(2-amino-3-cyano-6-ethoxycarbonyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)phenoxy]acetic acid (PubChem CID 171388136) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[2-(2-amino-3-cyano-6-ethoxycarbonyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2-amino-3-cyano-6-ethoxycarbonyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)phenoxy]acetic acid
PubChem CID171388136
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name2-[2-(2-amino-3-cyano-6-ethoxycarbonyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)phenoxy]acetic acid
SMILESCCOC(=O)N1CCc2nc(N)c(C#N)c(-c3ccccc3OCC(=O)O)c2C1
InChIInChI=1S/C20H20N4O5/c1-2-28-20(27)24-8-7-15-14(10-24)18(13(9-21)19(22)23-15)12-5-3-4-6-16(12)29-11-17(25)26/h3-6H,2,7-8,10-11H2,1H3,(H2,22,23)(H,25,26)
InChIKeyZEOHGKYOSOTYBM-UHFFFAOYSA-N
XLogP2.18
TPSA138.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-(2-amino-3-cyano-6-ethoxycarbonyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)phenoxy]acetic acid with MolForge

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Related Compounds

ethyl 2-amino-3-cyano-4-(4-propan-2-yloxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;formic acid
CID 171329823
ethyl 2-amino-3-cyano-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;hydrochloride
CID 171710660
2-amino-6-tert-butyl-4-(2-ethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3264424
2-amino-4-(2-ethoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3277774
ethyl 3-hydrazinyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 12582714
6-acetyl-2-amino-4-[4-(pyrazol-1-ylmethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 169413678
ethyl 3-cyano-2-[[2-(2-fluorophenoxy)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993631
2-amino-6-butanoyl-4-[6-(dimethylamino)-3-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 56913064
6-acetyl-2-amino-4-(1-pyrimidin-2-ylpyrrol-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
CID 171330474
2-amino-6-(cyclopropanecarbonyl)-4-(1-phenylpyrazol-4-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 169412695
2-amino-6-(cyclobutanecarbonyl)-4-(2,6-difluoro-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
CID 171339116
acetic acid;2-amino-6-benzoyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 171708336

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-3-cyano-6-ethoxycarbonyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(2-amino-3-cyano-6-ethoxycarbonyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)phenoxy]acetic acid (CID 171388136) is 2-[2-(2-amino-3-cyano-6-ethoxycarbonyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(2-amino-3-cyano-6-ethoxycarbonyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(2-amino-3-cyano-6-ethoxycarbonyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)phenoxy]acetic acid is CCOC(=O)N1CCc2nc(N)c(C#N)c(-c3ccccc3OCC(=O)O)c2C1.
What is the InChIKey of 2-[2-(2-amino-3-cyano-6-ethoxycarbonyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)phenoxy]acetic acid?
The InChIKey is ZEOHGKYOSOTYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-2-28-20(27)24-8-7-15-14(10-24)18(13(9-21)19(22)23-15)12-5-3-4-6-16(12)29-11-17(25)26/h3-6H,2,7-8,10-11H2,1H3,(H2,22,23)(H,25,26).
What are the key properties of 2-[2-(2-amino-3-cyano-6-ethoxycarbonyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)phenoxy]acetic acid?
2-[2-(2-amino-3-cyano-6-ethoxycarbonyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)phenoxy]acetic acid has a molecular weight of 396.40 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-3-cyano-6-ethoxycarbonyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)phenoxy]acetic acid is sourced from PubChem (CID 171388136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).