2-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(1,2,3,4,6,7,8,9-octahydrobenzo[b][1,8]naphthyridin-8-yl)propanoylamino]propanoic acid

C26H31N3O4 — CID 22678243

IUPAC2-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(1,2,3,4,6,7,8,9-octahydrobenzo[b][1,8]naphthyridin-8-yl)propanoylamino]propanoic acid
SMILESO=C(CCC1CCc2cc3c(nc2C1)NCCC3)NCC(C(=O)O)c1ccc2c(c1)OCC2
InChIInChI=1S/C26H31N3O4/c30-24(28-15-21(26(31)32)18-7-6-17-9-11-33-23(17)14-18)8-4-16-3-5-19-13-20-2-1-10-27-25(20)29-22(19)12-16/h6-7,13-14,16,21H,1-5,8-12,15H2,(H,27,29)(H,28,30)(H,31,32)
InChIKeyZIYZOTDZIZBOGY-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.24
Rot. Bonds7

About 2-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(1,2,3,4,6,7,8,9-octahydrobenzo[b][1,8]naphthyridin-8-yl)propanoylamino]propanoic acid

2-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(1,2,3,4,6,7,8,9-octahydrobenzo[b][1,8]naphthyridin-8-yl)propanoylamino]propanoic acid (PubChem CID 22678243) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(1,2,3,4,6,7,8,9-octahydrobenzo[b][1,8]naphthyridin-8-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(1,2,3,4,6,7,8,9-octahydrobenzo[b][1,8]naphthyridin-8-yl)propanoylamino]propanoic acid
PubChem CID22678243
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name2-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(1,2,3,4,6,7,8,9-octahydrobenzo[b][1,8]naphthyridin-8-yl)propanoylamino]propanoic acid
SMILESO=C(CCC1CCc2cc3c(nc2C1)NCCC3)NCC(C(=O)O)c1ccc2c(c1)OCC2
InChIInChI=1S/C26H31N3O4/c30-24(28-15-21(26(31)32)18-7-6-17-9-11-33-23(17)14-18)8-4-16-3-5-19-13-20-2-1-10-27-25(20)29-22(19)12-16/h6-7,13-14,16,21H,1-5,8-12,15H2,(H,27,29)(H,28,30)(H,31,32)
InChIKeyZIYZOTDZIZBOGY-UHFFFAOYSA-N
XLogP3.24
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(1,2,3,4,6,7,8,9-octahydrobenzo[b][1,8]naphthyridin-8-yl)propanoylamino]propanoic acid with MolForge

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Related Compounds

(S)-3-(2,3-Dihydro-benzofuran-6-yl)-3-{(S)-2-oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-propyl]-pyrrolidin-1-yl}-propionic acid
CID 9846547
3-(2,3-Dihydro-benzofuran-6-yl)-3-(2-{2-oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-pyrrolidin-1-yl}-acetylamino)-propionic acid
CID 9891835
(S)-3-(2,3-Dihydro-benzofuran-6-yl)-3-{2-oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-propyl]-imidazolidin-1-yl}-propionic acid
CID 10182400
(S)-3-(2,3-Dihydro-benzofuran-6-yl)-3-{(R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-propyl]-pyrrolidin-1-yl}-propionic acid
CID 10343706
3-(2,3-Dihydrobenzofuran-6-yl)-4-(3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)-1,2,4-oxadiazol-5-yl)butanoic acid
CID 10345263
(S)-3-(2,3-Dihydro-benzofuran-6-yl)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 11165725
(S)-3-(2-{6-Cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-ylmethyl)-amino]-2H-pyridin-1-yl}-acetylamino)-3-(2,3-dihydro-benzofuran-6-yl)-propionic acid
CID 44296408
(S)-3-(2-{5-Chloro-6-cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-ylmethyl)-amino]-2H-pyrazin-1-yl}-acetylamino)-3-(2,3-dihydro-benzofuran-6-yl)-propionic acid
CID 44296851
2-(2,3-Dihydro-1-benzofuran-6-yl)-3-[methyl-[3-(1,2,3,4,6,7,8,9-octahydrobenzo[b][1,8]naphthyridin-8-yl)propanoyl]amino]propanoic acid
CID 44344166
3-[5-(3-Cyclopropyl-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-pentanoylamino]-2-(2,3-dihydro-benzofuran-6-yl)-propionic acid
CID 44344237
3-{[5-(3-Cyclopropyl-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-pentanoyl]-methyl-amino}-2-(2,3-dihydro-benzofuran-6-yl)-propionic acid
CID 44344250
2-(2,3-Dihydro-benzofuran-6-yl)-3-[methyl-(5-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl-pentanoyl)-amino]-propionic acid
CID 44344252

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(1,2,3,4,6,7,8,9-octahydrobenzo[b][1,8]naphthyridin-8-yl)propanoylamino]propanoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(1,2,3,4,6,7,8,9-octahydrobenzo[b][1,8]naphthyridin-8-yl)propanoylamino]propanoic acid (CID 22678243) is 2-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(1,2,3,4,6,7,8,9-octahydrobenzo[b][1,8]naphthyridin-8-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(1,2,3,4,6,7,8,9-octahydrobenzo[b][1,8]naphthyridin-8-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(1,2,3,4,6,7,8,9-octahydrobenzo[b][1,8]naphthyridin-8-yl)propanoylamino]propanoic acid is O=C(CCC1CCc2cc3c(nc2C1)NCCC3)NCC(C(=O)O)c1ccc2c(c1)OCC2.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(1,2,3,4,6,7,8,9-octahydrobenzo[b][1,8]naphthyridin-8-yl)propanoylamino]propanoic acid?
The InChIKey is ZIYZOTDZIZBOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c30-24(28-15-21(26(31)32)18-7-6-17-9-11-33-23(17)14-18)8-4-16-3-5-19-13-20-2-1-10-27-25(20)29-22(19)12-16/h6-7,13-14,16,21H,1-5,8-12,15H2,(H,27,29)(H,28,30)(H,31,32).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(1,2,3,4,6,7,8,9-octahydrobenzo[b][1,8]naphthyridin-8-yl)propanoylamino]propanoic acid?
2-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(1,2,3,4,6,7,8,9-octahydrobenzo[b][1,8]naphthyridin-8-yl)propanoylamino]propanoic acid has a molecular weight of 449.55 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(1,2,3,4,6,7,8,9-octahydrobenzo[b][1,8]naphthyridin-8-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 22678243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).