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

C26H28N4O7 — CID 10368999

IUPAC3-(1,3-benzodioxol-5-yl)-4-[1-(carboxymethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
SMILESO=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CC(=O)O)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H28N4O7/c31-24(32)12-18(17-4-6-21-22(11-17)37-15-36-21)10-20-13-23(30(29-20)14-25(33)34)35-9-7-19-5-3-16-2-1-8-27-26(16)28-19/h3-6,11,13,18H,1-2,7-10,12,14-15H2,(H,27,28)(H,31,32)(H,33,34)
InChIKeySHCPBSMGQZIVTA-UHFFFAOYSA-N
MW508.53 g/mol
LogP2.87
Rot. Bonds11

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

3-(1,3-benzodioxol-5-yl)-4-[1-(carboxymethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (PubChem CID 10368999) has the molecular formula C26H28N4O7 and a molecular weight of 508.53 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[1-(carboxymethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[1-(carboxymethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
PubChem CID10368999
Molecular FormulaC26H28N4O7
Molecular Weight508.53 g/mol
Exact Mass508.20
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[1-(carboxymethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
SMILESO=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CC(=O)O)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H28N4O7/c31-24(32)12-18(17-4-6-21-22(11-17)37-15-36-21)10-20-13-23(30(29-20)14-25(33)34)35-9-7-19-5-3-16-2-1-8-27-26(16)28-19/h3-6,11,13,18H,1-2,7-10,12,14-15H2,(H,27,28)(H,31,32)(H,33,34)
InChIKeySHCPBSMGQZIVTA-UHFFFAOYSA-N
XLogP2.87
TPSA145.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 52.87
H-Bond Donors ≤ 53
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-(carboxymethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[1-(carboxymethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (CID 10368999) is 3-(1,3-benzodioxol-5-yl)-4-[1-(carboxymethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[1-(carboxymethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[1-(carboxymethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CC(=O)O)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[1-(carboxymethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?
The InChIKey is SHCPBSMGQZIVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O7/c31-24(32)12-18(17-4-6-21-22(11-17)37-15-36-21)10-20-13-23(30(29-20)14-25(33)34)35-9-7-19-5-3-16-2-1-8-27-26(16)28-19/h3-6,11,13,18H,1-2,7-10,12,14-15H2,(H,27,28)(H,31,32)(H,33,34).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[1-(carboxymethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?
3-(1,3-benzodioxol-5-yl)-4-[1-(carboxymethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid has a molecular weight of 508.53 g/mol, XLogP of 2.87, 11 rotatable bonds, 3 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-(carboxymethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 10368999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).