3-(1,3-benzodioxol-5-yl)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid

C26H31N3O5 — CID 10367229

IUPAC3-(1,3-benzodioxol-5-yl)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CC(c1ccc2c(c1)OCO2)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C26H31N3O5/c30-24(8-6-20-5-3-18-2-1-11-27-26(18)28-20)29-12-9-17(10-13-29)21(15-25(31)32)19-4-7-22-23(14-19)34-16-33-22/h3-5,7,14,17,21H,1-2,6,8-13,15-16H2,(H,27,28)(H,31,32)
InChIKeyXPCUCEYCQAAQCL-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.60
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid

3-(1,3-benzodioxol-5-yl)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid (PubChem CID 10367229) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid
PubChem CID10367229
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CC(c1ccc2c(c1)OCO2)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C26H31N3O5/c30-24(8-6-20-5-3-18-2-1-11-27-26(18)28-20)29-12-9-17(10-13-29)21(15-25(31)32)19-4-7-22-23(14-19)34-16-33-22/h3-5,7,14,17,21H,1-2,6,8-13,15-16H2,(H,27,28)(H,31,32)
InChIKeyXPCUCEYCQAAQCL-UHFFFAOYSA-N
XLogP3.60
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid (CID 10367229) is 3-(1,3-benzodioxol-5-yl)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid is O=C(O)CC(c1ccc2c(c1)OCO2)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid?
The InChIKey is XPCUCEYCQAAQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c30-24(8-6-20-5-3-18-2-1-11-27-26(18)28-20)29-12-9-17(10-13-29)21(15-25(31)32)19-4-7-22-23(14-19)34-16-33-22/h3-5,7,14,17,21H,1-2,6,8-13,15-16H2,(H,27,28)(H,31,32).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid?
3-(1,3-benzodioxol-5-yl)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid has a molecular weight of 465.55 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 10367229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).