12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid

C28H40N6O3 — CID 168896409

IUPAC12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid
SMILESNc1nn(C2CCN(CCCCCCCCCCCC(=O)O)CC2)c2cc(-c3ccccc3O)nnc12
InChIInChI=1S/C28H40N6O3/c29-28-27-24(20-23(30-31-27)22-12-9-10-13-25(22)35)34(32-28)21-15-18-33(19-16-21)17-11-7-5-3-1-2-4-6-8-14-26(36)37/h9-10,12-13,20-21,35H,1-8,11,14-19H2,(H2,29,32)(H,36,37)
InChIKeyKUCYDSLLJPOCDU-UHFFFAOYSA-N
MW508.67 g/mol
LogP5.40
Rot. Bonds14

About 12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid

12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid (PubChem CID 168896409) has the molecular formula C28H40N6O3 and a molecular weight of 508.67 g/mol. Its IUPAC name is 12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid.

Molecular Properties

Compound Name12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid
PubChem CID168896409
Molecular FormulaC28H40N6O3
Molecular Weight508.67 g/mol
Exact Mass508.32
IUPAC Name12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid
SMILESNc1nn(C2CCN(CCCCCCCCCCCC(=O)O)CC2)c2cc(-c3ccccc3O)nnc12
InChIInChI=1S/C28H40N6O3/c29-28-27-24(20-23(30-31-27)22-12-9-10-13-25(22)35)34(32-28)21-15-18-33(19-16-21)17-11-7-5-3-1-2-4-6-8-14-26(36)37/h9-10,12-13,20-21,35H,1-8,11,14-19H2,(H2,29,32)(H,36,37)
InChIKeyKUCYDSLLJPOCDU-UHFFFAOYSA-N
XLogP5.40
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid?
The IUPAC name of 12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid (CID 168896409) is 12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid.
What is the SMILES notation for 12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid?
The canonical SMILES for 12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid is Nc1nn(C2CCN(CCCCCCCCCCCC(=O)O)CC2)c2cc(-c3ccccc3O)nnc12.
What is the InChIKey of 12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid?
The InChIKey is KUCYDSLLJPOCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O3/c29-28-27-24(20-23(30-31-27)22-12-9-10-13-25(22)35)34(32-28)21-15-18-33(19-16-21)17-11-7-5-3-1-2-4-6-8-14-26(36)37/h9-10,12-13,20-21,35H,1-8,11,14-19H2,(H2,29,32)(H,36,37).
What are the key properties of 12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid?
12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid has a molecular weight of 508.67 g/mol, XLogP of 5.40, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid is sourced from PubChem (CID 168896409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).