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

C25H28N4O4 — CID 10160963

IUPAC3-(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
SMILESO=C(O)CC(Cc1cc(CCCc2ccc3c(n2)NCCC3)n[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H28N4O4/c30-24(31)13-18(17-7-9-22-23(12-17)33-15-32-22)11-21-14-20(28-29-21)5-1-4-19-8-6-16-3-2-10-26-25(16)27-19/h6-9,12,14,18H,1-5,10-11,13,15H2,(H,26,27)(H,28,29)(H,30,31)
InChIKeyIOMJRCKVBDIAMY-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.87
Rot. Bonds9

About 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

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 (PubChem CID 10160963) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID10160963
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name3-(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
SMILESO=C(O)CC(Cc1cc(CCCc2ccc3c(n2)NCCC3)n[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H28N4O4/c30-24(31)13-18(17-7-9-22-23(12-17)33-15-32-22)11-21-14-20(28-29-21)5-1-4-19-8-6-16-3-2-10-26-25(16)27-19/h6-9,12,14,18H,1-5,10-11,13,15H2,(H,26,27)(H,28,29)(H,30,31)
InChIKeyIOMJRCKVBDIAMY-UHFFFAOYSA-N
XLogP3.87
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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
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
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-[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
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-(3-bromophenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 10483708
3-(4-phenylphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 10481750
3-(furan-3-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 59988875
3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 10096029

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CC(Cc1cc(CCCc2ccc3c(n2)NCCC3)n[nH]1)c1ccc2c(c1)OCO2.
What is the InChIKey of 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?
The InChIKey is IOMJRCKVBDIAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c30-24(31)13-18(17-7-9-22-23(12-17)33-15-32-22)11-21-14-20(28-29-21)5-1-4-19-8-6-16-3-2-10-26-25(16)27-19/h6-9,12,14,18H,1-5,10-11,13,15H2,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 448.52 g/mol, XLogP of 3.87, 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)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-5-yl]butanoic acid is sourced from PubChem (CID 10160963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).