5-[3-[(1S,2S,3S)-1-[(cyclohexylamino)methylamino]-2-bicyclo[1.1.0]butanyl]-4-hydroxyphenoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C25H30N4O3 — CID 129192112

IUPAC5-[3-[(1S,2S,3S)-1-[(cyclohexylamino)methylamino]-2-bicyclo[1.1.0]butanyl]-4-hydroxyphenoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2c(Oc3ccc(O)c([C@@H]4[C@@H]5C[C@@]45NCNC4CCCCC4)c3)ccnc2N1
InChIInChI=1S/C25H30N4O3/c30-20-8-6-16(32-21-10-11-26-24-17(21)7-9-22(31)29-24)12-18(20)23-19-13-25(19,23)28-14-27-15-4-2-1-3-5-15/h6,8,10-12,15,19,23,27-28,30H,1-5,7,9,13-14H2,(H,26,29,31)/t19-,23+,25-/m0/s1
InChIKeyJXFRHMYZUVGPOD-CYSDGLOUSA-N
MW434.54 g/mol
LogP3.79
Rot. Bonds7

About 5-[3-[(1S,2S,3S)-1-[(cyclohexylamino)methylamino]-2-bicyclo[1.1.0]butanyl]-4-hydroxyphenoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

5-[3-[(1S,2S,3S)-1-[(cyclohexylamino)methylamino]-2-bicyclo[1.1.0]butanyl]-4-hydroxyphenoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 129192112) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 5-[3-[(1S,2S,3S)-1-[(cyclohexylamino)methylamino]-2-bicyclo[1.1.0]butanyl]-4-hydroxyphenoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name5-[3-[(1S,2S,3S)-1-[(cyclohexylamino)methylamino]-2-bicyclo[1.1.0]butanyl]-4-hydroxyphenoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID129192112
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name5-[3-[(1S,2S,3S)-1-[(cyclohexylamino)methylamino]-2-bicyclo[1.1.0]butanyl]-4-hydroxyphenoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2c(Oc3ccc(O)c([C@@H]4[C@@H]5C[C@@]45NCNC4CCCCC4)c3)ccnc2N1
InChIInChI=1S/C25H30N4O3/c30-20-8-6-16(32-21-10-11-26-24-17(21)7-9-22(31)29-24)12-18(20)23-19-13-25(19,23)28-14-27-15-4-2-1-3-5-15/h6,8,10-12,15,19,23,27-28,30H,1-5,7,9,13-14H2,(H,26,29,31)/t19-,23+,25-/m0/s1
InChIKeyJXFRHMYZUVGPOD-CYSDGLOUSA-N
XLogP3.79
TPSA95.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[3-[(1S,2S,3S)-1-[(cyclohexylamino)methylamino]-2-bicyclo[1.1.0]butanyl]-4-hydroxyphenoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S,2S,3S)-1-[(cyclohexylamino)methylamino]-2-bicyclo[1.1.0]butanyl]-4-hydroxyphenoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 5-[3-[(1S,2S,3S)-1-[(cyclohexylamino)methylamino]-2-bicyclo[1.1.0]butanyl]-4-hydroxyphenoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 129192112) is 5-[3-[(1S,2S,3S)-1-[(cyclohexylamino)methylamino]-2-bicyclo[1.1.0]butanyl]-4-hydroxyphenoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 5-[3-[(1S,2S,3S)-1-[(cyclohexylamino)methylamino]-2-bicyclo[1.1.0]butanyl]-4-hydroxyphenoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 5-[3-[(1S,2S,3S)-1-[(cyclohexylamino)methylamino]-2-bicyclo[1.1.0]butanyl]-4-hydroxyphenoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2c(Oc3ccc(O)c([C@@H]4[C@@H]5C[C@@]45NCNC4CCCCC4)c3)ccnc2N1.
What is the InChIKey of 5-[3-[(1S,2S,3S)-1-[(cyclohexylamino)methylamino]-2-bicyclo[1.1.0]butanyl]-4-hydroxyphenoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is JXFRHMYZUVGPOD-CYSDGLOUSA-N. The full InChI is InChI=1S/C25H30N4O3/c30-20-8-6-16(32-21-10-11-26-24-17(21)7-9-22(31)29-24)12-18(20)23-19-13-25(19,23)28-14-27-15-4-2-1-3-5-15/h6,8,10-12,15,19,23,27-28,30H,1-5,7,9,13-14H2,(H,26,29,31)/t19-,23+,25-/m0/s1.
What are the key properties of 5-[3-[(1S,2S,3S)-1-[(cyclohexylamino)methylamino]-2-bicyclo[1.1.0]butanyl]-4-hydroxyphenoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
5-[3-[(1S,2S,3S)-1-[(cyclohexylamino)methylamino]-2-bicyclo[1.1.0]butanyl]-4-hydroxyphenoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 434.54 g/mol, XLogP of 3.79, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S,2S,3S)-1-[(cyclohexylamino)methylamino]-2-bicyclo[1.1.0]butanyl]-4-hydroxyphenoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 129192112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).