3-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid

C30H38N4O5 — CID 153388735

About 3-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid

3-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (PubChem CID 153388735) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is 3-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
• PubChem CID: 153388735
• Molecular Formula: C30H38N4O5
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.28
• IUPAC Name: 3-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
• SMILES: Cn1nc(CC(CC(=O)O)c2cc3c(c(C(C)(C)C)c2)OCCO3)cc1OCCc1ccc2c(n1)NCCC2
• InChI: InChI=1S/C30H38N4O5/c1-30(2,3)24-15-21(16-25-28(24)39-13-12-37-25)20(17-27(35)36)14-23-18-26(34(4)33-23)38-11-9-22-8-7-19-6-5-10-31-29(19)32-22/h7-8,15-16,18,20H,5-6,9-14,17H2,1-4H3,(H,31,32)(H,35,36)
• InChIKey: GXJZHFCOYDJVDL-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 107.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?

The IUPAC name of 3-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (CID 153388735) is 3-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[1-methyl-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-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?

The canonical SMILES for 3-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is Cn1nc(CC(CC(=O)O)c2cc3c(c(C(C)(C)C)c2)OCCO3)cc1OCCc1ccc2c(n1)NCCC2.

What is the InChIKey of 3-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?

The InChIKey is GXJZHFCOYDJVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5/c1-30(2,3)24-15-21(16-25-28(24)39-13-12-37-25)20(17-27(35)36)14-23-18-26(34(4)33-23)38-11-9-22-8-7-19-6-5-10-31-29(19)32-22/h7-8,15-16,18,20H,5-6,9-14,17H2,1-4H3,(H,31,32)(H,35,36).

What are the key properties of 3-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?

3-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid has a molecular weight of 534.66 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 153388735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).