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

C28H35N3O5 — CID 10368440

IUPAC3-(1,3-benzodioxol-5-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid
SMILESO=C(O)CC(CCC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H35N3O5/c32-26(10-8-23-7-5-20-2-1-13-29-28(20)30-23)31-14-11-19(12-15-31)3-4-22(17-27(33)34)21-6-9-24-25(16-21)36-18-35-24/h5-7,9,16,19,22H,1-4,8,10-15,17-18H2,(H,29,30)(H,33,34)
InChIKeyQVSRFJMJPVOZSA-UHFFFAOYSA-N
MW493.60 g/mol
LogP4.38
Rot. Bonds9

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

3-(1,3-benzodioxol-5-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid (PubChem CID 10368440) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid
PubChem CID10368440
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid
SMILESO=C(O)CC(CCC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H35N3O5/c32-26(10-8-23-7-5-20-2-1-13-29-28(20)30-23)31-14-11-19(12-15-31)3-4-22(17-27(33)34)21-6-9-24-25(16-21)36-18-35-24/h5-7,9,16,19,22H,1-4,8,10-15,17-18H2,(H,29,30)(H,33,34)
InChIKeyQVSRFJMJPVOZSA-UHFFFAOYSA-N
XLogP4.38
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.38
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-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid (CID 10368440) is 3-(1,3-benzodioxol-5-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid is O=C(O)CC(CCC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid?
The InChIKey is QVSRFJMJPVOZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c32-26(10-8-23-7-5-20-2-1-13-29-28(20)30-23)31-14-11-19(12-15-31)3-4-22(17-27(33)34)21-6-9-24-25(16-21)36-18-35-24/h5-7,9,16,19,22H,1-4,8,10-15,17-18H2,(H,29,30)(H,33,34).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid?
3-(1,3-benzodioxol-5-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid has a molecular weight of 493.60 g/mol, XLogP of 4.38, 9 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-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid is sourced from PubChem (CID 10368440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).