4-[5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4,3-trioxazolidin-5-yl]butanoic acid

C16H23N3O5 — CID 87967084

IUPAC4-[5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4,3-trioxazolidin-5-yl]butanoic acid
SMILESCCC(c1ccc2c(n1)NCCC2)C1(CCCC(=O)O)ONOO1
InChIInChI=1S/C16H23N3O5/c1-2-12(13-8-7-11-5-4-10-17-15(11)18-13)16(22-19-24-23-16)9-3-6-14(20)21/h7-8,12,19H,2-6,9-10H2,1H3,(H,17,18)(H,20,21)
InChIKeyDXCMWGHGAFSGLA-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.28
Rot. Bonds7

About 4-[5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4,3-trioxazolidin-5-yl]butanoic acid

4-[5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4,3-trioxazolidin-5-yl]butanoic acid (PubChem CID 87967084) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-[5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4,3-trioxazolidin-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4,3-trioxazolidin-5-yl]butanoic acid
PubChem CID87967084
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name4-[5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4,3-trioxazolidin-5-yl]butanoic acid
SMILESCCC(c1ccc2c(n1)NCCC2)C1(CCCC(=O)O)ONOO1
InChIInChI=1S/C16H23N3O5/c1-2-12(13-8-7-11-5-4-10-17-15(11)18-13)16(22-19-24-23-16)9-3-6-14(20)21/h7-8,12,19H,2-6,9-10H2,1H3,(H,17,18)(H,20,21)
InChIKeyDXCMWGHGAFSGLA-UHFFFAOYSA-N
XLogP2.28
TPSA101.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid
CID 124639157
4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride
CID 169448886
7-propan-2-yl-1,2,3,4-tetrahydro-1,8-naphthyridine;2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine
CID 157406888
2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetic acid
CID 22570252
4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139467801
4-[2-(2-methylpentoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 178062199
7-ethyl-1,2,3,4-tetrahydro-1,8-naphthyridine;molecular hydrogen
CID 176962671
7-(2-ethylbutyl)-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 177029071
4-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 10279630
molecular hydrogen;N-pentan-3-yl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-amine
CID 142054842
N-pentan-3-yl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-amine
CID 142054793
9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;triiodovanadium
CID 161251909

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4,3-trioxazolidin-5-yl]butanoic acid?
The IUPAC name of 4-[5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4,3-trioxazolidin-5-yl]butanoic acid (CID 87967084) is 4-[5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4,3-trioxazolidin-5-yl]butanoic acid.
What is the SMILES notation for 4-[5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4,3-trioxazolidin-5-yl]butanoic acid?
The canonical SMILES for 4-[5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4,3-trioxazolidin-5-yl]butanoic acid is CCC(c1ccc2c(n1)NCCC2)C1(CCCC(=O)O)ONOO1.
What is the InChIKey of 4-[5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4,3-trioxazolidin-5-yl]butanoic acid?
The InChIKey is DXCMWGHGAFSGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-2-12(13-8-7-11-5-4-10-17-15(11)18-13)16(22-19-24-23-16)9-3-6-14(20)21/h7-8,12,19H,2-6,9-10H2,1H3,(H,17,18)(H,20,21).
What are the key properties of 4-[5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4,3-trioxazolidin-5-yl]butanoic acid?
4-[5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4,3-trioxazolidin-5-yl]butanoic acid has a molecular weight of 337.38 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4,3-trioxazolidin-5-yl]butanoic acid is sourced from PubChem (CID 87967084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).