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

C27H33N3O5 — CID 10322871

IUPAC3-(1,3-benzodioxol-5-yl)-5-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]pentanoic acid
SMILESO=C(O)CC(CCC1CCN(C(=O)Cc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H33N3O5/c31-25(16-22-7-5-19-2-1-11-28-27(19)29-22)30-12-9-18(10-13-30)3-4-21(15-26(32)33)20-6-8-23-24(14-20)35-17-34-23/h5-8,14,18,21H,1-4,9-13,15-17H2,(H,28,29)(H,32,33)
InChIKeyUTZKZXUOMXIIQE-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.99
Rot. Bonds8

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

3-(1,3-benzodioxol-5-yl)-5-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]pentanoic acid (PubChem CID 10322871) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]pentanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]pentanoic acid
PubChem CID10322871
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]pentanoic acid
SMILESO=C(O)CC(CCC1CCN(C(=O)Cc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H33N3O5/c31-25(16-22-7-5-19-2-1-11-28-27(19)29-22)30-12-9-18(10-13-30)3-4-21(15-26(32)33)20-6-8-23-24(14-20)35-17-34-23/h5-8,14,18,21H,1-4,9-13,15-17H2,(H,28,29)(H,32,33)
InChIKeyUTZKZXUOMXIIQE-UHFFFAOYSA-N
XLogP3.99
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.99
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)-5-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]pentanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]pentanoic acid (CID 10322871) is 3-(1,3-benzodioxol-5-yl)-5-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]pentanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]pentanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]pentanoic acid is O=C(O)CC(CCC1CCN(C(=O)Cc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]pentanoic acid?
The InChIKey is UTZKZXUOMXIIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c31-25(16-22-7-5-19-2-1-11-28-27(19)29-22)30-12-9-18(10-13-30)3-4-21(15-26(32)33)20-6-8-23-24(14-20)35-17-34-23/h5-8,14,18,21H,1-4,9-13,15-17H2,(H,28,29)(H,32,33).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]pentanoic acid?
3-(1,3-benzodioxol-5-yl)-5-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]pentanoic acid has a molecular weight of 479.58 g/mol, XLogP of 3.99, 8 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)-5-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]pentanoic acid is sourced from PubChem (CID 10322871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).