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

C28H35N3O5 — CID 10413380

IUPAC3-(1,3-benzodioxol-5-yl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid
SMILESO=C(O)CC(CC1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H35N3O5/c32-26(5-1-4-23-8-6-20-3-2-12-29-28(20)30-23)31-13-10-19(11-14-31)15-22(17-27(33)34)21-7-9-24-25(16-21)36-18-35-24/h6-9,16,19,22H,1-5,10-15,17-18H2,(H,29,30)(H,33,34)
InChIKeyRPMQJDIFUVQKPJ-UHFFFAOYSA-N
MW493.60 g/mol
LogP4.38
Rot. Bonds9

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

3-(1,3-benzodioxol-5-yl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid (PubChem CID 10413380) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid
PubChem CID10413380
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid
SMILESO=C(O)CC(CC1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H35N3O5/c32-26(5-1-4-23-8-6-20-3-2-12-29-28(20)30-23)31-13-10-19(11-14-31)15-22(17-27(33)34)21-7-9-24-25(16-21)36-18-35-24/h6-9,16,19,22H,1-5,10-15,17-18H2,(H,29,30)(H,33,34)
InChIKeyRPMQJDIFUVQKPJ-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)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid (CID 10413380) is 3-(1,3-benzodioxol-5-yl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid is O=C(O)CC(CC1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid?
The InChIKey is RPMQJDIFUVQKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c32-26(5-1-4-23-8-6-20-3-2-12-29-28(20)30-23)31-13-10-19(11-14-31)15-22(17-27(33)34)21-7-9-24-25(16-21)36-18-35-24/h6-9,16,19,22H,1-5,10-15,17-18H2,(H,29,30)(H,33,34).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid?
3-(1,3-benzodioxol-5-yl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic 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)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 10413380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).