3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid

C25H28N4O6S — CID 10391689

IUPAC3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid
SMILESCn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)CCc1ccc2c(n1)NCCC2
InChIInChI=1S/C25H28N4O6S/c1-29-23(36(32,33)10-8-19-6-4-16-3-2-9-26-25(16)27-19)14-20(28-29)11-18(13-24(30)31)17-5-7-21-22(12-17)35-15-34-21/h4-7,12,14,18H,2-3,8-11,13,15H2,1H3,(H,26,27)(H,30,31)
InChIKeyCTOPQASYIWIPDN-UHFFFAOYSA-N
MW512.59 g/mol
LogP2.72
Rot. Bonds9

About 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid

3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid (PubChem CID 10391689) has the molecular formula C25H28N4O6S and a molecular weight of 512.59 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid
PubChem CID10391689
Molecular FormulaC25H28N4O6S
Molecular Weight512.59 g/mol
Exact Mass512.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid
SMILESCn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)CCc1ccc2c(n1)NCCC2
InChIInChI=1S/C25H28N4O6S/c1-29-23(36(32,33)10-8-19-6-4-16-3-2-9-26-25(16)27-19)14-20(28-29)11-18(13-24(30)31)17-5-7-21-22(12-17)35-15-34-21/h4-7,12,14,18H,2-3,8-11,13,15H2,1H3,(H,26,27)(H,30,31)
InChIKeyCTOPQASYIWIPDN-UHFFFAOYSA-N
XLogP2.72
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid (CID 10391689) is 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid is Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)CCc1ccc2c(n1)NCCC2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid?
The InChIKey is CTOPQASYIWIPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6S/c1-29-23(36(32,33)10-8-19-6-4-16-3-2-9-26-25(16)27-19)14-20(28-29)11-18(13-24(30)31)17-5-7-21-22(12-17)35-15-34-21/h4-7,12,14,18H,2-3,8-11,13,15H2,1H3,(H,26,27)(H,30,31).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid?
3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid has a molecular weight of 512.59 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 10391689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).