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

C30H30N4O5 — CID 10098382

IUPAC3-(1,3-benzodioxol-5-yl)-4-[1-phenyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
SMILESO=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(-c2ccccc2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C30H30N4O5/c35-29(36)17-22(21-9-11-26-27(16-21)39-19-38-26)15-24-18-28(34(33-24)25-6-2-1-3-7-25)37-14-12-23-10-8-20-5-4-13-31-30(20)32-23/h1-3,6-11,16,18,22H,4-5,12-15,17,19H2,(H,31,32)(H,35,36)
InChIKeyXHPZRPHYLGZLTO-UHFFFAOYSA-N
MW526.59 g/mol
LogP4.78
Rot. Bonds10

About 3-(1,3-benzodioxol-5-yl)-4-[1-phenyl-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-phenyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (PubChem CID 10098382) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[1-phenyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[1-phenyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
PubChem CID10098382
Molecular FormulaC30H30N4O5
Molecular Weight526.59 g/mol
Exact Mass526.22
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[1-phenyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
SMILESO=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(-c2ccccc2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C30H30N4O5/c35-29(36)17-22(21-9-11-26-27(16-21)39-19-38-26)15-24-18-28(34(33-24)25-6-2-1-3-7-25)37-14-12-23-10-8-20-5-4-13-31-30(20)32-23/h1-3,6-11,16,18,22H,4-5,12-15,17,19H2,(H,31,32)(H,35,36)
InChIKeyXHPZRPHYLGZLTO-UHFFFAOYSA-N
XLogP4.78
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[1-phenyl-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-phenyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (CID 10098382) is 3-(1,3-benzodioxol-5-yl)-4-[1-phenyl-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-phenyl-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-phenyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(-c2ccccc2)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[1-phenyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?
The InChIKey is XHPZRPHYLGZLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5/c35-29(36)17-22(21-9-11-26-27(16-21)39-19-38-26)15-24-18-28(34(33-24)25-6-2-1-3-7-25)37-14-12-23-10-8-20-5-4-13-31-30(20)32-23/h1-3,6-11,16,18,22H,4-5,12-15,17,19H2,(H,31,32)(H,35,36).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[1-phenyl-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-phenyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid has a molecular weight of 526.59 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-[1-phenyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 10098382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).