ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoate

C26H30N4O5 — CID 59988811

IUPACethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoate
SMILESCCOC(=O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H30N4O5/c1-2-32-25(31)14-19(18-6-8-22-23(13-18)35-16-34-22)12-21-15-24(30-29-21)33-11-9-20-7-5-17-4-3-10-27-26(17)28-20/h5-8,13,15,19H,2-4,9-12,14,16H2,1H3,(H,27,28)(H,29,30)
InChIKeyYHCXMSYVVHAAOD-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.79
Rot. Bonds10

About ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoate

ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoate (PubChem CID 59988811) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoate
PubChem CID59988811
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Nameethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoate
SMILESCCOC(=O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H30N4O5/c1-2-32-25(31)14-19(18-6-8-22-23(13-18)35-16-34-22)12-21-15-24(30-29-21)33-11-9-20-7-5-17-4-3-10-27-26(17)28-20/h5-8,13,15,19H,2-4,9-12,14,16H2,1H3,(H,27,28)(H,29,30)
InChIKeyYHCXMSYVVHAAOD-UHFFFAOYSA-N
XLogP3.79
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoate with MolForge

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Related Compounds

ethyl (3S)-3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate
CID 59981028
3-(1,3-benzodioxol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-5-yl]butanoic acid
CID 10160963
3-(1,3-benzodioxol-5-yl)-4-[1-(4-chlorophenyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 10347808
(3S)-3-(1,3-benzodioxol-5-yl)-4-[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 67560790
3-(1,3-benzodioxol-5-yl)-4-[1-[2-(methylideneamino)ethyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 59981030
3-(1,3-benzodioxol-5-yl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid
CID 10226804
ethyl 3-pyridin-3-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate
CID 91126307
ethyl (3S)-3-pyridin-2-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate
CID 91046046
ethyl (3S)-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoate
CID 54398088
3-(1,3-benzodioxol-5-yl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]imidazol-1-yl]butanoic acid
CID 10183164
3-(1,3-benzodioxol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2,3-dihydro-1,3,4-oxadiazol-2-yl]butanoic acid
CID 142918074
ethyl 3-(2-bromo-5-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate
CID 153388742

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoate?
The IUPAC name of ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoate (CID 59988811) is ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoate.
What is the SMILES notation for ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoate?
The canonical SMILES for ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoate is CCOC(=O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n[nH]1)c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoate?
The InChIKey is YHCXMSYVVHAAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-2-32-25(31)14-19(18-6-8-22-23(13-18)35-16-34-22)12-21-15-24(30-29-21)33-11-9-20-7-5-17-4-3-10-27-26(17)28-20/h5-8,13,15,19H,2-4,9-12,14,16H2,1H3,(H,27,28)(H,29,30).
What are the key properties of ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoate?
ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoate has a molecular weight of 478.55 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoate is sourced from PubChem (CID 59988811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).