3-(1,3-benzodioxol-5-yl)-4-[1-[2-(methylideneamino)ethyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid

C27H31N5O5 — CID 59981030

About 3-(1,3-benzodioxol-5-yl)-4-[1-[2-(methylideneamino)ethyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid

3-(1,3-benzodioxol-5-yl)-4-[1-[2-(methylideneamino)ethyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (PubChem CID 59981030) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[1-[2-(methylideneamino)ethyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-4-[1-[2-(methylideneamino)ethyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
• PubChem CID: 59981030
• Molecular Formula: C27H31N5O5
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.23
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-4-[1-[2-(methylideneamino)ethyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
• SMILES: C=NCCn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
• InChI: InChI=1S/C27H31N5O5/c1-28-10-11-32-25(35-12-8-21-6-4-18-3-2-9-29-27(18)30-21)16-22(31-32)13-20(15-26(33)34)19-5-7-23-24(14-19)37-17-36-23/h4-7,14,16,20H,1-3,8-13,15,17H2,(H,29,30)(H,33,34)
• InChIKey: IUUTVAFADQGNRQ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 120.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[1-[2-(methylideneamino)ethyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[1-[2-(methylideneamino)ethyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (CID 59981030) is 3-(1,3-benzodioxol-5-yl)-4-[1-[2-(methylideneamino)ethyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[1-[2-(methylideneamino)ethyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[1-[2-(methylideneamino)ethyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is C=NCCn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[1-[2-(methylideneamino)ethyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?

The InChIKey is IUUTVAFADQGNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-28-10-11-32-25(35-12-8-21-6-4-18-3-2-9-29-27(18)30-21)16-22(31-32)13-20(15-26(33)34)19-5-7-23-24(14-19)37-17-36-23/h4-7,14,16,20H,1-3,8-13,15,17H2,(H,29,30)(H,33,34).

What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[1-[2-(methylideneamino)ethyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?

3-(1,3-benzodioxol-5-yl)-4-[1-[2-(methylideneamino)ethyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid has a molecular weight of 505.58 g/mol, XLogP of 3.49, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-4-[1-[2-(methylideneamino)ethyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 59981030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).