3-(1,3-benzodioxol-5-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid

C23H27N3O5 — CID 10273975

IUPAC3-(1,3-benzodioxol-5-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
SMILESO=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H27N3O5/c27-21(6-2-1-5-17-9-7-15-4-3-11-24-23(15)25-17)26-18(13-22(28)29)16-8-10-19-20(12-16)31-14-30-19/h7-10,12,18H,1-6,11,13-14H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyFZBGGWKHCWPGOF-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.21
Rot. Bonds9

About 3-(1,3-benzodioxol-5-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid

3-(1,3-benzodioxol-5-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (PubChem CID 10273975) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
PubChem CID10273975
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
SMILESO=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H27N3O5/c27-21(6-2-1-5-17-9-7-15-4-3-11-24-23(15)25-17)26-18(13-22(28)29)16-8-10-19-20(12-16)31-14-30-19/h7-10,12,18H,1-6,11,13-14H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyFZBGGWKHCWPGOF-UHFFFAOYSA-N
XLogP3.21
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-Benzo[1,3]dioxol-5-yl-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid
CID 9826672
(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
(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
(S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)-1,2,4-oxadiazol-5-yl)butanoic acid
CID 10433896
(S)-3-(3-Fluoro-4-methoxy-phenyl)-3-{2-oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-propyl]-imidazolidin-1-yl}-propionic acid
CID 11134241
(2-{3-Hydroxy-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl}-cyclopropyl)acetic acid
CID 22347593
(3S)-3-[3-(oxetan-3-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 130454058
3-Benzo[1,3]dioxol-5-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 10028701
3-(3-Fluoro-4-methoxy-phenyl)-3-(2-{2-oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-pyrrolidin-1-yl}-acetylamino)-propionic acid
CID 10255345
(5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-(2-hydroxymethyl-4-methoxy-phenyl)-2-isopropylamino-6,7-dihydro-5H-[1]pyrindine-6-carboxylic acid
CID 10344914
(R)-5-Benzo[1,3]dioxol-5-yl-2-isopropylamino-7-(4-methoxy-phenyl)-6,7-dihydro-5H-[1]pyrindine-6-carboxylic acid
CID 10366278

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (CID 10273975) is 3-(1,3-benzodioxol-5-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The InChIKey is FZBGGWKHCWPGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c27-21(6-2-1-5-17-9-7-15-4-3-11-24-23(15)25-17)26-18(13-22(28)29)16-8-10-19-20(12-16)31-14-30-19/h7-10,12,18H,1-6,11,13-14H2,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
3-(1,3-benzodioxol-5-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid has a molecular weight of 425.49 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is sourced from PubChem (CID 10273975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).