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

C25H29N3O5 — CID 10411523

IUPAC3-(1,3-benzodioxol-5-yl)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CC(c1ccc2c(c1)OCO2)C1CCN(C(=O)Cc2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C25H29N3O5/c29-23(13-19-5-3-17-2-1-9-26-25(17)27-19)28-10-7-16(8-11-28)20(14-24(30)31)18-4-6-21-22(12-18)33-15-32-21/h3-6,12,16,20H,1-2,7-11,13-15H2,(H,26,27)(H,30,31)
InChIKeyHSMQBZPQSRBQMS-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.21
Rot. Bonds6

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

3-(1,3-benzodioxol-5-yl)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]propanoic acid (PubChem CID 10411523) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]propanoic acid
PubChem CID10411523
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CC(c1ccc2c(c1)OCO2)C1CCN(C(=O)Cc2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C25H29N3O5/c29-23(13-19-5-3-17-2-1-9-26-25(17)27-19)28-10-7-16(8-11-28)20(14-24(30)31)18-4-6-21-22(12-18)33-15-32-21/h3-6,12,16,20H,1-2,7-11,13-15H2,(H,26,27)(H,30,31)
InChIKeyHSMQBZPQSRBQMS-UHFFFAOYSA-N
XLogP3.21
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.21
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-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]propanoic acid (CID 10411523) is 3-(1,3-benzodioxol-5-yl)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]propanoic acid is O=C(O)CC(c1ccc2c(c1)OCO2)C1CCN(C(=O)Cc2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]propanoic acid?
The InChIKey is HSMQBZPQSRBQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c29-23(13-19-5-3-17-2-1-9-26-25(17)27-19)28-10-7-16(8-11-28)20(14-24(30)31)18-4-6-21-22(12-18)33-15-32-21/h3-6,12,16,20H,1-2,7-11,13-15H2,(H,26,27)(H,30,31).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]propanoic acid?
3-(1,3-benzodioxol-5-yl)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]propanoic acid has a molecular weight of 451.52 g/mol, XLogP of 3.21, 6 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-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 10411523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).