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

C27H33N3O5 — CID 10096654

IUPAC3-(1,3-benzodioxol-5-yl)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CC(c1ccc2c(c1)OCO2)C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C27H33N3O5/c31-25(5-1-4-21-8-6-19-3-2-12-28-27(19)29-21)30-13-10-18(11-14-30)22(16-26(32)33)20-7-9-23-24(15-20)35-17-34-23/h6-9,15,18,22H,1-5,10-14,16-17H2,(H,28,29)(H,32,33)
InChIKeyHOXCYDQJLHZQJW-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.99
Rot. Bonds8

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

3-(1,3-benzodioxol-5-yl)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic acid (PubChem CID 10096654) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic acid
PubChem CID10096654
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CC(c1ccc2c(c1)OCO2)C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C27H33N3O5/c31-25(5-1-4-21-8-6-19-3-2-12-28-27(19)29-21)30-13-10-18(11-14-30)22(16-26(32)33)20-7-9-23-24(15-20)35-17-34-23/h6-9,15,18,22H,1-5,10-14,16-17H2,(H,28,29)(H,32,33)
InChIKeyHOXCYDQJLHZQJW-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic acid (CID 10096654) is 3-(1,3-benzodioxol-5-yl)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic acid is O=C(O)CC(c1ccc2c(c1)OCO2)C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic acid?
The InChIKey is HOXCYDQJLHZQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c31-25(5-1-4-21-8-6-19-3-2-12-28-27(19)29-21)30-13-10-18(11-14-30)22(16-26(32)33)20-7-9-23-24(15-20)35-17-34-23/h6-9,15,18,22H,1-5,10-14,16-17H2,(H,28,29)(H,32,33).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic acid?
3-(1,3-benzodioxol-5-yl)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic 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)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 10096654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).